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
化工、纺织印染与农药化肥等产业的蓬勃发展推动着人类社会的进步,但同时也给环境治理带来了巨大难题。目前,光催化降解局限于在特定波长下针对单一有机污染物进行降解,然而现实中的情况往往更复杂。因此,开发一种多功能光催化材料用于...化工、纺织印染与农药化肥等产业的蓬勃发展推动着人类社会的进步,但同时也给环境治理带来了巨大难题。目前,光催化降解局限于在特定波长下针对单一有机污染物进行降解,然而现实中的情况往往更复杂。因此,开发一种多功能光催化材料用于光催化降解不同有机污染物显得尤为重要。采用一步无模板溶剂热法合成了核壳结构的C-TiO_(2)复合材料前驱体,并在氩气气氛下煅烧得到高结晶度的C-TiO_(2)复合光催化材料。运用SEM、TEM、XRD和TG等表征手段对材料进行表征,结论如下:550℃煅烧时的样品为包含少量碳的高结晶度的锐钛矿相TiO 2,且550℃煅烧时的样品依然保持了完整的核壳结构。此外,C-TiO_(2)复合材料的比表面积高达85.69 m 2·g^(-1),平均孔径为16.4 nm以及孔体积为0.423 m 3·g^(-1)。在UV-Vis光照射下,C-TiO_(2)复合材料分别对罗丹明B(RhB)、亚甲基蓝(MB)和刚果红(CR)3种染料显示出增强的光催化降解活性。展开更多
目的分析脾瘅方加减联合二甲双胍治疗肥胖型2型糖尿病(Diabetes mellitus type 2,T2DM)患者的临床疗效及对其血脂、胰岛素抵抗指数(Homeostatic Model Assessment of Insulin Resistance,HOMA-IR)的影响。方法选取2022年1月—2023年2月...目的分析脾瘅方加减联合二甲双胍治疗肥胖型2型糖尿病(Diabetes mellitus type 2,T2DM)患者的临床疗效及对其血脂、胰岛素抵抗指数(Homeostatic Model Assessment of Insulin Resistance,HOMA-IR)的影响。方法选取2022年1月—2023年2月期间就诊于济宁市中医院的肥胖型T2DM患者100例作为研究对象,按随机数表法分为对照组和观察组,每组各50例。对照组常规服用二甲双胍0.5 g/次,3次/d;观察组在对照组基础上加用脾瘅方对症加减治疗。治疗12周后观察比较两组患者临床疗效,治疗前后血糖指标[血糖(Fasting blood glucose,FBG)、餐后2 h血糖(2-hour postprandial blood glucose,2 h PBG)、糖化血红蛋(Glycosylated hemoglobinA1c,HbA1c)]、中医证候积分、血脂指标[总胆固醇(Total cholesterol,TC)、甘油三酯(Triglycerides,TG)、低密度脂蛋白(Low density lipoprotein,LDL-C)]、胰岛素指标[空腹胰岛素(Fasting insulin,FINS)、胰岛素抵抗指数(Homeostasis Model Assessment-Insulin Resistance,HOMA-IR)、胰岛β细胞功能指数(Homeostatic model assessment ofβ-cell function,HOMA-β)]及炎症因子[白介素-6(Interleukin-6,IL-6)、超敏C反应蛋白(Highsensitivity C-reactive protein,hs-CRP)]水平。结果治疗后观察组临床总有效率94.00%(47/50)明显高于对照组78.00%(39/50),差异有统计学意义(P<0.05)。治疗后两组患者血糖FBG、2 h PBG、HbAlc指标及中医证候积分均较治疗前降低,差异有统计学意义(P<0.05);且观察组血糖FBG、2 h PBG、HbAlc指标及中医证候积分均明显低于对照组,差异有统计学意义(P<0.05)。治疗后两组患者血脂指标TG、TC、LDL-C均较治疗前降低,差异有统计学意义(P<0.05);且观察组血脂指标TG、TC、LDL-C均明显低于对照组,差异有统计学意义(P<0.05)。治疗后两组患者胰岛素FINS、HOMA-IR指标均较治疗前降低,HOMA-β指标均较治疗前升高,差异有统计学意义(P<0.05);且观察组胰岛素FINS、HOMA-IR指标明显低于对照组,HOMA-β指标明显高于对照组,差异有统计学意义(P<0.05)。治疗后两组患者炎症因子IL-6、hs-CRP水平均较治疗前降低,差异有统计学意义(P<0.05);且观察组炎症因子IL-6、hs-CRP水平均明显低于对照组,差异有统计学意义(P<0.05)。结论脾瘅方加减联合二甲双胍治疗肥胖型T2DM患者能有效调节血糖、血脂水平,改善胰岛素抵抗,减轻炎症反应,临床疗效显著。展开更多
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.
文摘化工、纺织印染与农药化肥等产业的蓬勃发展推动着人类社会的进步,但同时也给环境治理带来了巨大难题。目前,光催化降解局限于在特定波长下针对单一有机污染物进行降解,然而现实中的情况往往更复杂。因此,开发一种多功能光催化材料用于光催化降解不同有机污染物显得尤为重要。采用一步无模板溶剂热法合成了核壳结构的C-TiO_(2)复合材料前驱体,并在氩气气氛下煅烧得到高结晶度的C-TiO_(2)复合光催化材料。运用SEM、TEM、XRD和TG等表征手段对材料进行表征,结论如下:550℃煅烧时的样品为包含少量碳的高结晶度的锐钛矿相TiO 2,且550℃煅烧时的样品依然保持了完整的核壳结构。此外,C-TiO_(2)复合材料的比表面积高达85.69 m 2·g^(-1),平均孔径为16.4 nm以及孔体积为0.423 m 3·g^(-1)。在UV-Vis光照射下,C-TiO_(2)复合材料分别对罗丹明B(RhB)、亚甲基蓝(MB)和刚果红(CR)3种染料显示出增强的光催化降解活性。
文摘目的分析脾瘅方加减联合二甲双胍治疗肥胖型2型糖尿病(Diabetes mellitus type 2,T2DM)患者的临床疗效及对其血脂、胰岛素抵抗指数(Homeostatic Model Assessment of Insulin Resistance,HOMA-IR)的影响。方法选取2022年1月—2023年2月期间就诊于济宁市中医院的肥胖型T2DM患者100例作为研究对象,按随机数表法分为对照组和观察组,每组各50例。对照组常规服用二甲双胍0.5 g/次,3次/d;观察组在对照组基础上加用脾瘅方对症加减治疗。治疗12周后观察比较两组患者临床疗效,治疗前后血糖指标[血糖(Fasting blood glucose,FBG)、餐后2 h血糖(2-hour postprandial blood glucose,2 h PBG)、糖化血红蛋(Glycosylated hemoglobinA1c,HbA1c)]、中医证候积分、血脂指标[总胆固醇(Total cholesterol,TC)、甘油三酯(Triglycerides,TG)、低密度脂蛋白(Low density lipoprotein,LDL-C)]、胰岛素指标[空腹胰岛素(Fasting insulin,FINS)、胰岛素抵抗指数(Homeostasis Model Assessment-Insulin Resistance,HOMA-IR)、胰岛β细胞功能指数(Homeostatic model assessment ofβ-cell function,HOMA-β)]及炎症因子[白介素-6(Interleukin-6,IL-6)、超敏C反应蛋白(Highsensitivity C-reactive protein,hs-CRP)]水平。结果治疗后观察组临床总有效率94.00%(47/50)明显高于对照组78.00%(39/50),差异有统计学意义(P<0.05)。治疗后两组患者血糖FBG、2 h PBG、HbAlc指标及中医证候积分均较治疗前降低,差异有统计学意义(P<0.05);且观察组血糖FBG、2 h PBG、HbAlc指标及中医证候积分均明显低于对照组,差异有统计学意义(P<0.05)。治疗后两组患者血脂指标TG、TC、LDL-C均较治疗前降低,差异有统计学意义(P<0.05);且观察组血脂指标TG、TC、LDL-C均明显低于对照组,差异有统计学意义(P<0.05)。治疗后两组患者胰岛素FINS、HOMA-IR指标均较治疗前降低,HOMA-β指标均较治疗前升高,差异有统计学意义(P<0.05);且观察组胰岛素FINS、HOMA-IR指标明显低于对照组,HOMA-β指标明显高于对照组,差异有统计学意义(P<0.05)。治疗后两组患者炎症因子IL-6、hs-CRP水平均较治疗前降低,差异有统计学意义(P<0.05);且观察组炎症因子IL-6、hs-CRP水平均明显低于对照组,差异有统计学意义(P<0.05)。结论脾瘅方加减联合二甲双胍治疗肥胖型T2DM患者能有效调节血糖、血脂水平,改善胰岛素抵抗,减轻炎症反应,临床疗效显著。
