Objective:Analyze the effect of trimetazidine combined with atorvastation calcium on Myocardin I level, cardiac and renal function in patients with Ischemic cardiomyopathy. Methods:A total of 82 patients who were admi...Objective:Analyze the effect of trimetazidine combined with atorvastation calcium on Myocardin I level, cardiac and renal function in patients with Ischemic cardiomyopathy. Methods:A total of 82 patients who were admitted in our hospital from January 2013 to May 2016 were selected and divided them randomly into the research group and the control group. All subjects were treated with conventional therapy after admission. On this basis, the control group was given atorvastation calcium, meanwhile the research group was given trimetazidine combined with atorvastation calcium. Then analyzed the cTnI level, evaluated their cardiac and renal function (cardiac function indexes: LVEF, LVESD, LVEDD, renal function indexes: Scr, BUN and mALB) after three months treatment.Results: After treatment, the level of cTnI, LVESD and LVEDD in this two groups were decreased dramatically, the level of cTnI, LVESD and LVEDD in the research group were (0.51±0.24) ng/mL, (38.35±3.94) mm and (51.43±4.56) mm respectively, compared with the control group, these levels were significantly decreased;the level of LVEF was (51.10±4.07)% in research group, increased more obviously than the control group, and the difference was statistical significant. The Scr, BUN and mALB in two groups were decreased after treatment, the research group was significantly reduced, in addition, these levels in research group were (80.14±10.21) μmol/L, (5.89±1.06) mmol/L and (51.35±20.94) mg/24 h respectively, lower than the control group.Conclusion: The therapy of trimetazidine combined with atorvastation calcium in patients with Ischemic cardiomyopathy, was worthy of clinical application, seeing that can ameliorate effectively myocardial injury , the cardiac and renal function.展开更多
The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:""&g...The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.展开更多
In this study, the first raw transition metals from V to Co complexes with benzene-1,2-dithiolate (L2-) ligand have been studied theoretically to elucidate the geometry, electronic structure and spectroscopic properti...In this study, the first raw transition metals from V to Co complexes with benzene-1,2-dithiolate (L2-) ligand have been studied theoretically to elucidate the geometry, electronic structure and spectroscopic properties of the complexes. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods have been used. The ground state geometries, binding energies, spectral properties (UV-vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been investigated. The geometrical parameters are in good agreement with the available experimental data. The metal-ligand binding energies are 1 order of magnitude larger than the physisorption energy of a benzene-1, 2-dthiolate molecule on a metallic surface. The electronic structures of the first raw transition metal series from V to Co have been elucidated by UV-vis spectroscopic using DFT calculations. In accordance with experiment the calculated electronic spectra of these tris complexes show bands at 522, 565, 559, 546 and 863 nm for V3+, Cr3+, Mn3+, Fe3+ and Co3+ respectively which are mainly attributed to ligand to metal charge transfer (LMCT) transitions. The electronic properties analysis shows that the highest occupied molecular orbital (HOMO) is mainly centered on metal coordinated sulfur atoms whereas the lowest unoccupied molecular orbital (LUMO) is mainly located on the metal surface. From calculation of intramolecular interactions and electron delocalization by natural bond orbital (NBO) analysis, the stability of the complexes was estimated. The NBO results showed significant charge transfer from sulfur to central metal ions in the complexes, as well as to the benzene. The calculated charges on metal ions are also reported at various charge schemes. The calculations show encouraging agreement with the available experimental data.展开更多
Composite materials composed of LiMnO2, a typical electrode material for lithium ion battery, and a chiral cyanide-bridged Ni(Ⅱ)-Fe(Ⅲ) coordination polymer [NiL2][Fe(CN)6]·4H2O (Ni-Fe, H-form) (L = (1...Composite materials composed of LiMnO2, a typical electrode material for lithium ion battery, and a chiral cyanide-bridged Ni(Ⅱ)-Fe(Ⅲ) coordination polymer [NiL2][Fe(CN)6]·4H2O (Ni-Fe, H-form) (L = (1R,2R)-(-)-1,2-cyclohexane-diamine) or its deuterium isomer, [NiL2][Fe(CN)6]·4D2O (Ni-Fe, D-form) have been prepared by the various ratios (w/w) of Ni-Fe:LiMnO2 = 10:0 (pure Ni-Fe), 9:1, 8:2, 7:3, 6:4, 5:5, 4:6, 3:7, 2:8, 1:9 and 0:10 (pure LiMnO2). Gradual shift of IR (infrared) spectra by changing the ratios and losing difference between H-form and D-form of Ni-Fe due to isotope effects revealed adsorption of Ni-Fe onto LiMnO2 to form composite materials. Formation of composite materials of Ni-Fe and LiMnO2 could be also proved losing ferromagnetic behavior of LiMnO2 on increasing of the ratios of Ni-Fe in each composite. In contrast to smoothly positive thermal expansion of pure LiMnO2 along the crystallographic b axis, variable temperature powder XRD (X-ray diffraction) patterns at 100-300 K of the composite materials exhibited thermally-accessible lattice distortion along the b axis with different ratios. It is also proved deviation of ideal linear correlation of an evaluation function, In K = a/T + b (where, K = (d(T) - d(0))/d(T), d(T) denotes nλ/(sin 2θ) at T (K)).展开更多
The coordination structure of cupric tartrate(Cu−TA)complex was investigated by ultraviolet−visible(UV-Vis)and liquid chromatography/mass spectrometer(LC-MS)firstly;furthermore,effective coordination configurations an...The coordination structure of cupric tartrate(Cu−TA)complex was investigated by ultraviolet−visible(UV-Vis)and liquid chromatography/mass spectrometer(LC-MS)firstly;furthermore,effective coordination configurations and electronic properties of Cu−TA in aqueous solution were systematically revealed by density functional theory(DFT)calculations.Consistently,Job plots show the possible existence of[Cu(TA)]and[Cu(TA)_(2)]^(2-)at 230 and 255 nm based on UV-Vis results.LC-MS results confirm the existence of the single and high coordination complexes[Cu_(2)(TA)_(2)]^(+),[Cu(TA)_(2)]^(+)and[Cu_(2)(TA)_(3)(H_(2)O)_(2)(OH)_(2)]^(2+).DFT calculation results show that carboxylic oxygen and hydroxyl oxygen of tartaric acid(TA)are preferred sites for Cu(Ⅱ)coordination.[Cu(TA)](1H,3H sites O of TA coordinated with Cu(Ⅱ)),[Cu(TA)_(2)]^(2-)(two 1^(C),2^(H) sites O of TA coordinated with Cu(Ⅱ)),and[Cu(TA)_(3)]^(4-)(three 2H,3H sites O of TA coordinated with Cu(Ⅱ))should be dominant coordination configurations of Cu−TA.The corresponding Gibbs reaction energies are-170.1,-136.2,and-90.2 kJ/mol,respectively.展开更多
Though the photo-physical properties of free base porphyrin are attractive, there are still problems for the materials with weak and narrow range absorption of visible light. The unsymmetrical neo-confused porphyrin d...Though the photo-physical properties of free base porphyrin are attractive, there are still problems for the materials with weak and narrow range absorption of visible light. The unsymmetrical neo-confused porphyrin derivatives were introduced as novel materials for the improvement of photo-chemical and photo-physical properties. The density function theory(DFT)and time dependent density function theory(TDDFT) were applied to calculate the absorption spectrum of unsymmetrical neo-confused porphyrin(N-CP) and metal-coordinated N-CP in various solutions. The Ni and Zn coordinated neo-confused porphyrin dipole moment values are smaller than the values of prototype porphyrin(Pro P) and N–CP. According to the electrophilicity index ω, Ni coordinated N–CP(Ni–N–CP) is susceptible to the polarity of solvents, while the Zn coordinated derivative(Zn–N–CP) is more immune to the solvent environment. Unlike the Gouterman's four frontier orbital model of common porphyrin materials, the electron transitions of N–CPs and metalcoordinated N–CPs from H–2 or lower molecular orbitals also contribute to ultraviolet and visible absorption. Most of oscillator strength f values of Zn–N–CP are significantly higher than the values of Ni–N–CP, which reflects the higher absorption intensity of Q and Soret bands. The maximum wavelength at 702.2 nm in vacuum drew our attention to the novel material. The broad absorption range, intense red-shifted Q band and higher stability in solvents suggest that N–CPs, especially Zn–N–CP, can be one class of new candidate dye-sensitized materials.展开更多
Objectives To explore the effect of losartan on cardiac and renal function in patients with chronic heart failure (CHF). Methods Sixty-five patients with CHF were divided into two groups using a randomized, control an...Objectives To explore the effect of losartan on cardiac and renal function in patients with chronic heart failure (CHF). Methods Sixty-five patients with CHF were divided into two groups using a randomized, control and single blind method: losartan group (n=30) and convention group (n=35), with a treatment course of 8 weeks for both groups. The concentrations of cystatin C (cys C) in serum, microamount albumin (MA) in urine were measured by immunoturbidimetry. The concentration of aquaporin-2(AQP-2)was determined by enzyme-linked-immunosorbent assay (ELISA) and the heart contractile function was measured by echocardiography before and after treatment respectively. Results Comparing with routine treatment group, left ventricular end-diastolic dimension (LVEDd) decreased significantly, while left ventricular ejection fraction(LVEF)and left ventricular fractional shortening (LVFS) increased significantly in losartan group. The levels of cys C in serum and MA, AQP-2 in urine were significantly lower in losartan group than in routine treatment group. Conclusion Losartan can improve cardiac and renal function in patients with CHF.展开更多
Objectives: Over the past two decades, a large interest in cardiac marker elevations has developed in endurance sports events. The intense effort is not without risk. We aimed to see if the relatively cardiospecific b...Objectives: Over the past two decades, a large interest in cardiac marker elevations has developed in endurance sports events. The intense effort is not without risk. We aimed to see if the relatively cardiospecific biomarkers could show the damage on cardiac muscle cells. Methods: Fourteen cyclists were recruited for an international race (177 km). We studied different cardiac biomarkers, renal function markers and blood cytology. The subjects were submitted to three blood test: one before (T0), one just after (T1) and the last one 3 hours after the race (T3). Results: Blood cytology markers, namely erythrocytes, hemoglobin, hematocrit, and average hemoglobin concentration, were found to evolve in a similar way. Renal function markers, such as creatinin, cystatin C and uric acid, showed a post effort increase that might be related to renal blood flow depletion during exercise. Cardiac and muscular markers were all increased at T1. Conclusions: Physiological stress induced by an international cycling race certainly has consequences on cardiac muscle cells. Fortunately, those blood concentration variations are more representative of a transitional state, due to an imbalance created by an intense aerobic effort maintained during several hours, rather than an irreversible injury.展开更多
First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is ...First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.展开更多
目的回顾性分析以时机理论为中心的家庭护理模式干预在老年糖尿病肾病(DN)中的临床应用价值。方法收集漯河市中心医院2021年11月至2023年11月收治的122例老年DN患者,按照护理方法分为时机组(61例)、对照组(61例),对照组接受常规护理,时...目的回顾性分析以时机理论为中心的家庭护理模式干预在老年糖尿病肾病(DN)中的临床应用价值。方法收集漯河市中心医院2021年11月至2023年11月收治的122例老年DN患者,按照护理方法分为时机组(61例)、对照组(61例),对照组接受常规护理,时机组在此基础上接受以时机理论为中心的家庭护理模式干预。比较两组肾功能改善情况、血糖水平、自护行为、生活质量。结果干预后,时机组24 h尿蛋白定量、血肌酐(Scr)指标水平低于对照组(P<0.05);时机组空腹血糖(FBG)、餐后2 h血糖(2 h PG)指标水平均低于对照组(P<0.05);干预后,时机组自我护理能力测量量表(ESCA)评分高于对照组(P<0.05);干预后,时机组生活质量综合评定问卷-74(GQOL-74)评分高于对照组(P<0.05)。结论以时机理论为中心的家庭护理模式干预能改善老年DN患者肾功能、血糖水平,提高自护行为、生活质量。展开更多
This study investigated the effect of catheter-based renal sympathetic denervation (RD) on left ventricular hypertrophy (LVH) and systolic and diastolic function in patients with resistant hypertension. LVH and di...This study investigated the effect of catheter-based renal sympathetic denervation (RD) on left ventricular hypertrophy (LVH) and systolic and diastolic function in patients with resistant hypertension. LVH and diastolic dysfunction are associated with elevated sympathetic activity and increased morbidity and mortality. The effect of RD on LVH and LV function is unclear展开更多
目的本研究旨在探讨使用胱抑素C(cystatin C,CysC)估算肾小球滤过率(estimated glomerular filtration rate based on cystatin C,eGFR-CysC)确定的肾功能与心脏磁共振(cardiovascular magnetic resonance,CMR)成像评估的左心室(left ve...目的本研究旨在探讨使用胱抑素C(cystatin C,CysC)估算肾小球滤过率(estimated glomerular filtration rate based on cystatin C,eGFR-CysC)确定的肾功能与心脏磁共振(cardiovascular magnetic resonance,CMR)成像评估的左心室(left ventricular,LV)结构及功能之间的关系。方法从英国生物银行(UK Biobank,UKB)数据库中筛选具有eGFR-CysC和CMR数据的一般人群,使用多元线性回归模型探讨肾功能与心脏表型之间的关联。结果共筛选35847名UKB参与者,eGFR每降低一个标准差(14.21 mL/min/1.73 m^(2)),LV容积变小(舒张末期容积,β=1.359;收缩末期容积,β=0.492),LV搏出量减少(β=0.889),LV质量降低(β=0.639),LV同心度增加(β=-0.002),LV收缩功能受损(β=0.108,P均<0.05)。结论肾功能降低与不良心脏表型之间存在明显关联,独立于心脏代谢疾病等因素。早期积极干预可能有助于预防不良心脏重塑的进展。展开更多
文摘Objective:Analyze the effect of trimetazidine combined with atorvastation calcium on Myocardin I level, cardiac and renal function in patients with Ischemic cardiomyopathy. Methods:A total of 82 patients who were admitted in our hospital from January 2013 to May 2016 were selected and divided them randomly into the research group and the control group. All subjects were treated with conventional therapy after admission. On this basis, the control group was given atorvastation calcium, meanwhile the research group was given trimetazidine combined with atorvastation calcium. Then analyzed the cTnI level, evaluated their cardiac and renal function (cardiac function indexes: LVEF, LVESD, LVEDD, renal function indexes: Scr, BUN and mALB) after three months treatment.Results: After treatment, the level of cTnI, LVESD and LVEDD in this two groups were decreased dramatically, the level of cTnI, LVESD and LVEDD in the research group were (0.51±0.24) ng/mL, (38.35±3.94) mm and (51.43±4.56) mm respectively, compared with the control group, these levels were significantly decreased;the level of LVEF was (51.10±4.07)% in research group, increased more obviously than the control group, and the difference was statistical significant. The Scr, BUN and mALB in two groups were decreased after treatment, the research group was significantly reduced, in addition, these levels in research group were (80.14±10.21) μmol/L, (5.89±1.06) mmol/L and (51.35±20.94) mg/24 h respectively, lower than the control group.Conclusion: The therapy of trimetazidine combined with atorvastation calcium in patients with Ischemic cardiomyopathy, was worthy of clinical application, seeing that can ameliorate effectively myocardial injury , the cardiac and renal function.
文摘The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.
文摘In this study, the first raw transition metals from V to Co complexes with benzene-1,2-dithiolate (L2-) ligand have been studied theoretically to elucidate the geometry, electronic structure and spectroscopic properties of the complexes. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods have been used. The ground state geometries, binding energies, spectral properties (UV-vis), frontier molecular orbitals (FMOs) analysis, charge analysis and natural bond orbital (NBO) have been investigated. The geometrical parameters are in good agreement with the available experimental data. The metal-ligand binding energies are 1 order of magnitude larger than the physisorption energy of a benzene-1, 2-dthiolate molecule on a metallic surface. The electronic structures of the first raw transition metal series from V to Co have been elucidated by UV-vis spectroscopic using DFT calculations. In accordance with experiment the calculated electronic spectra of these tris complexes show bands at 522, 565, 559, 546 and 863 nm for V3+, Cr3+, Mn3+, Fe3+ and Co3+ respectively which are mainly attributed to ligand to metal charge transfer (LMCT) transitions. The electronic properties analysis shows that the highest occupied molecular orbital (HOMO) is mainly centered on metal coordinated sulfur atoms whereas the lowest unoccupied molecular orbital (LUMO) is mainly located on the metal surface. From calculation of intramolecular interactions and electron delocalization by natural bond orbital (NBO) analysis, the stability of the complexes was estimated. The NBO results showed significant charge transfer from sulfur to central metal ions in the complexes, as well as to the benzene. The calculated charges on metal ions are also reported at various charge schemes. The calculations show encouraging agreement with the available experimental data.
文摘Composite materials composed of LiMnO2, a typical electrode material for lithium ion battery, and a chiral cyanide-bridged Ni(Ⅱ)-Fe(Ⅲ) coordination polymer [NiL2][Fe(CN)6]·4H2O (Ni-Fe, H-form) (L = (1R,2R)-(-)-1,2-cyclohexane-diamine) or its deuterium isomer, [NiL2][Fe(CN)6]·4D2O (Ni-Fe, D-form) have been prepared by the various ratios (w/w) of Ni-Fe:LiMnO2 = 10:0 (pure Ni-Fe), 9:1, 8:2, 7:3, 6:4, 5:5, 4:6, 3:7, 2:8, 1:9 and 0:10 (pure LiMnO2). Gradual shift of IR (infrared) spectra by changing the ratios and losing difference between H-form and D-form of Ni-Fe due to isotope effects revealed adsorption of Ni-Fe onto LiMnO2 to form composite materials. Formation of composite materials of Ni-Fe and LiMnO2 could be also proved losing ferromagnetic behavior of LiMnO2 on increasing of the ratios of Ni-Fe in each composite. In contrast to smoothly positive thermal expansion of pure LiMnO2 along the crystallographic b axis, variable temperature powder XRD (X-ray diffraction) patterns at 100-300 K of the composite materials exhibited thermally-accessible lattice distortion along the b axis with different ratios. It is also proved deviation of ideal linear correlation of an evaluation function, In K = a/T + b (where, K = (d(T) - d(0))/d(T), d(T) denotes nλ/(sin 2θ) at T (K)).
基金the National Key Research and Development Program of China(No.2019YFC0408303)the Natural Science Foundation of Hunan Province,China(No.2021JJ20069)+2 种基金the Changsha Science and Technology Project,China(Nos.kq2106016,kq2009005)Higher Education Discipline Innovation Project(111 Project),China(No.B14034)the Fundamental Research Funds for the Central Universities of Central South University,China(No.2021zzts0887).
文摘The coordination structure of cupric tartrate(Cu−TA)complex was investigated by ultraviolet−visible(UV-Vis)and liquid chromatography/mass spectrometer(LC-MS)firstly;furthermore,effective coordination configurations and electronic properties of Cu−TA in aqueous solution were systematically revealed by density functional theory(DFT)calculations.Consistently,Job plots show the possible existence of[Cu(TA)]and[Cu(TA)_(2)]^(2-)at 230 and 255 nm based on UV-Vis results.LC-MS results confirm the existence of the single and high coordination complexes[Cu_(2)(TA)_(2)]^(+),[Cu(TA)_(2)]^(+)and[Cu_(2)(TA)_(3)(H_(2)O)_(2)(OH)_(2)]^(2+).DFT calculation results show that carboxylic oxygen and hydroxyl oxygen of tartaric acid(TA)are preferred sites for Cu(Ⅱ)coordination.[Cu(TA)](1H,3H sites O of TA coordinated with Cu(Ⅱ)),[Cu(TA)_(2)]^(2-)(two 1^(C),2^(H) sites O of TA coordinated with Cu(Ⅱ)),and[Cu(TA)_(3)]^(4-)(three 2H,3H sites O of TA coordinated with Cu(Ⅱ))should be dominant coordination configurations of Cu−TA.The corresponding Gibbs reaction energies are-170.1,-136.2,and-90.2 kJ/mol,respectively.
基金supported by the National Natural Science Foundation of China(Nos.21601025,21677029,21571025)Dalian Young Science and Technology Star Project(2017RQ156)
文摘Though the photo-physical properties of free base porphyrin are attractive, there are still problems for the materials with weak and narrow range absorption of visible light. The unsymmetrical neo-confused porphyrin derivatives were introduced as novel materials for the improvement of photo-chemical and photo-physical properties. The density function theory(DFT)and time dependent density function theory(TDDFT) were applied to calculate the absorption spectrum of unsymmetrical neo-confused porphyrin(N-CP) and metal-coordinated N-CP in various solutions. The Ni and Zn coordinated neo-confused porphyrin dipole moment values are smaller than the values of prototype porphyrin(Pro P) and N–CP. According to the electrophilicity index ω, Ni coordinated N–CP(Ni–N–CP) is susceptible to the polarity of solvents, while the Zn coordinated derivative(Zn–N–CP) is more immune to the solvent environment. Unlike the Gouterman's four frontier orbital model of common porphyrin materials, the electron transitions of N–CPs and metalcoordinated N–CPs from H–2 or lower molecular orbitals also contribute to ultraviolet and visible absorption. Most of oscillator strength f values of Zn–N–CP are significantly higher than the values of Ni–N–CP, which reflects the higher absorption intensity of Q and Soret bands. The maximum wavelength at 702.2 nm in vacuum drew our attention to the novel material. The broad absorption range, intense red-shifted Q band and higher stability in solvents suggest that N–CPs, especially Zn–N–CP, can be one class of new candidate dye-sensitized materials.
文摘Objectives To explore the effect of losartan on cardiac and renal function in patients with chronic heart failure (CHF). Methods Sixty-five patients with CHF were divided into two groups using a randomized, control and single blind method: losartan group (n=30) and convention group (n=35), with a treatment course of 8 weeks for both groups. The concentrations of cystatin C (cys C) in serum, microamount albumin (MA) in urine were measured by immunoturbidimetry. The concentration of aquaporin-2(AQP-2)was determined by enzyme-linked-immunosorbent assay (ELISA) and the heart contractile function was measured by echocardiography before and after treatment respectively. Results Comparing with routine treatment group, left ventricular end-diastolic dimension (LVEDd) decreased significantly, while left ventricular ejection fraction(LVEF)and left ventricular fractional shortening (LVFS) increased significantly in losartan group. The levels of cys C in serum and MA, AQP-2 in urine were significantly lower in losartan group than in routine treatment group. Conclusion Losartan can improve cardiac and renal function in patients with CHF.
文摘Objectives: Over the past two decades, a large interest in cardiac marker elevations has developed in endurance sports events. The intense effort is not without risk. We aimed to see if the relatively cardiospecific biomarkers could show the damage on cardiac muscle cells. Methods: Fourteen cyclists were recruited for an international race (177 km). We studied different cardiac biomarkers, renal function markers and blood cytology. The subjects were submitted to three blood test: one before (T0), one just after (T1) and the last one 3 hours after the race (T3). Results: Blood cytology markers, namely erythrocytes, hemoglobin, hematocrit, and average hemoglobin concentration, were found to evolve in a similar way. Renal function markers, such as creatinin, cystatin C and uric acid, showed a post effort increase that might be related to renal blood flow depletion during exercise. Cardiac and muscular markers were all increased at T1. Conclusions: Physiological stress induced by an international cycling race certainly has consequences on cardiac muscle cells. Fortunately, those blood concentration variations are more representative of a transitional state, due to an imbalance created by an intense aerobic effort maintained during several hours, rather than an irreversible injury.
文摘First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.
文摘目的回顾性分析以时机理论为中心的家庭护理模式干预在老年糖尿病肾病(DN)中的临床应用价值。方法收集漯河市中心医院2021年11月至2023年11月收治的122例老年DN患者,按照护理方法分为时机组(61例)、对照组(61例),对照组接受常规护理,时机组在此基础上接受以时机理论为中心的家庭护理模式干预。比较两组肾功能改善情况、血糖水平、自护行为、生活质量。结果干预后,时机组24 h尿蛋白定量、血肌酐(Scr)指标水平低于对照组(P<0.05);时机组空腹血糖(FBG)、餐后2 h血糖(2 h PG)指标水平均低于对照组(P<0.05);干预后,时机组自我护理能力测量量表(ESCA)评分高于对照组(P<0.05);干预后,时机组生活质量综合评定问卷-74(GQOL-74)评分高于对照组(P<0.05)。结论以时机理论为中心的家庭护理模式干预能改善老年DN患者肾功能、血糖水平,提高自护行为、生活质量。
文摘This study investigated the effect of catheter-based renal sympathetic denervation (RD) on left ventricular hypertrophy (LVH) and systolic and diastolic function in patients with resistant hypertension. LVH and diastolic dysfunction are associated with elevated sympathetic activity and increased morbidity and mortality. The effect of RD on LVH and LV function is unclear
文摘目的本研究旨在探讨使用胱抑素C(cystatin C,CysC)估算肾小球滤过率(estimated glomerular filtration rate based on cystatin C,eGFR-CysC)确定的肾功能与心脏磁共振(cardiovascular magnetic resonance,CMR)成像评估的左心室(left ventricular,LV)结构及功能之间的关系。方法从英国生物银行(UK Biobank,UKB)数据库中筛选具有eGFR-CysC和CMR数据的一般人群,使用多元线性回归模型探讨肾功能与心脏表型之间的关联。结果共筛选35847名UKB参与者,eGFR每降低一个标准差(14.21 mL/min/1.73 m^(2)),LV容积变小(舒张末期容积,β=1.359;收缩末期容积,β=0.492),LV搏出量减少(β=0.889),LV质量降低(β=0.639),LV同心度增加(β=-0.002),LV收缩功能受损(β=0.108,P均<0.05)。结论肾功能降低与不良心脏表型之间存在明显关联,独立于心脏代谢疾病等因素。早期积极干预可能有助于预防不良心脏重塑的进展。