The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendic...The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60).展开更多
We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). Frontier orbitals (highest occupied mol...We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). Frontier orbitals (highest occupied molecular orbital and lowest unoccupied molecular</span><span style="font-family:""> </span><span style="font-family:""><span style="font-family:Verdana;">orbital) at optimized structure of each molecule were obtained. T-705RTP (active triphosphate metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes of frontier orbitals. We also obtained similar shapes of frontier orbitals among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate metabolite of remdesivir) and adenosine triphosphate (ATP). From a theoretical </span><span style="font-family:Verdana;">viewpoint, we suggest T-705RTP is a CTP analogue and dihydroxy GS-441524</span><span style="font-family:Verdana;"> triphosphate is an</span></span><span style="font-family:""> </span><span style="font-family:Verdana;">ATP analogue.展开更多
The frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group were analyzed based on the electrochemical,UV visible spectral and spectroelectrochemical results of five ferrocene ...The frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group were analyzed based on the electrochemical,UV visible spectral and spectroelectrochemical results of five ferrocene derivatives,R-Fc-A1(PⅠ),A1-Fc-A1(PⅡ),D-Fc-R (PⅢ),D-Kc-A1(PIV) and D-Fc-A2(PV)(R,CH2OH;A1 CHO;A2,CH=C(CN)2 and D,(C18H37)2N-C6H4-CH=CH) It was found that there are strong interactions of the LUMO (πA) of electron drawing substituents with le2g(dxy,dx2 y2)and e2u of the ferroeenyl group because the energy levels of πA and e2g,C2U of (Cp )2 are close,which lower not only the energy levels of bonded orbits,πA+ and dx2-y2+[πA] of PⅠ,PⅡ,PⅣ and PⅤobviously,but also those of their non-bonded orbu dxy For PⅢ,PⅣ and PⅤ,there are strong interactions of HOMO(πD) of the electron pushing substituent with le of the ferrocenyl group because the levels of πD and e of (Cp)2 are close,which result in the formation of anti-bonded orbit,πD- and bonded orbit展开更多
在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合...在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合物结晶属正交晶系Pbca空间群,双核零维结构,双核结构通过氢键进一步连接形成2D超分子网络结构。通过Crystal Explorer 21程序对该配合物进行了Hirshfeld表面分析。此外对配体及配合物进行了荧光分析,结果表明相比于自由配体,配合物的荧光显著增强。通过Gaussianview 5.0和Gaussian 09W计算了有机配体和配合物的前线分子轨道能量,探究了荧光增强的机理。展开更多
2,3-disulfanylbutanedioic acid（DMSA） was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression ef...2,3-disulfanylbutanedioic acid（DMSA） was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression effect on chalcopyrite in the p H range between 4 and 12.At p H 6,the recoveries of molybdenum are up to 85%,75%,and 80% while those of chalcopyrite are 15%,5%,and 20% respectively when flotation tests are carried out with single minerals,mixed minerals and molybdenum-bearing copper concentrates.Adsorption isotherms measurement indicates that DMSA adsorbs more strongly on chalcopyrite than on molybdenite.The frontier orbital calculation reveals that the two S atoms of DMSA molecule are active centers for the adsorption of the DMSA molecule on chalcopyrite surface.Fermi level calculation shows that chalcopyrite can obtain electrons from the DMSA molecule while molybdenite cannot.展开更多
2, 9, 16, 23-tetracarboxy zinc phthalocyanine （ZnTCPc） is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells （DSSC）. The exci...2, 9, 16, 23-tetracarboxy zinc phthalocyanine （ZnTCPc） is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells （DSSC）. The excited lifetime, band gap and frontier orbital distribution of ZnTCPc are investigated by fluorescence spectra, cyclic voltammetry and quantum calculation. The results show that the excited lifetime and band gap are 0. 1 ns and 1.81 eV, respectively. Moreover, it is found that the highest occupied molecular orbital （HOMO） location is not shared by both the zinc metal and the isoindoline ligands, and the lowest unoccupied molecular orbital（LUMO） location does not strengthen the interaction coupling between ZnTCPc and TiO：. As a result, the ZnTCPc-DSSC gains a short-circuit current density of 0. 147 mA/cm2, an open-circuit photovoltage of 277 mV, a fill factor of 0. 51 and an overall conversion efficiency of 0. 021%.展开更多
文摘The frontier orbitals HOMO and LUMO of the fullerene C_(60) has been given in a system of 60 motion-coordinates, of which each origin is at each C atom of fullerene C_(60) and each z-axis is in the direction perpendicular to C_(60)'S spherical surface. In this motion-coordinate system the HOMO and LUMO of fullerene C_(60) obviously display characteristics of spherical n-molecular orbitals π_n. The Fenske-Hall quantum-chemical method is used in calculation for the electronic structure of the fullerene C_(60).
文摘We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). Frontier orbitals (highest occupied molecular orbital and lowest unoccupied molecular</span><span style="font-family:""> </span><span style="font-family:""><span style="font-family:Verdana;">orbital) at optimized structure of each molecule were obtained. T-705RTP (active triphosphate metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes of frontier orbitals. We also obtained similar shapes of frontier orbitals among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate metabolite of remdesivir) and adenosine triphosphate (ATP). From a theoretical </span><span style="font-family:Verdana;">viewpoint, we suggest T-705RTP is a CTP analogue and dihydroxy GS-441524</span><span style="font-family:Verdana;"> triphosphate is an</span></span><span style="font-family:""> </span><span style="font-family:Verdana;">ATP analogue.
基金Project supported by the National Natural Science Foundation of China
文摘The frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group were analyzed based on the electrochemical,UV visible spectral and spectroelectrochemical results of five ferrocene derivatives,R-Fc-A1(PⅠ),A1-Fc-A1(PⅡ),D-Fc-R (PⅢ),D-Kc-A1(PIV) and D-Fc-A2(PV)(R,CH2OH;A1 CHO;A2,CH=C(CN)2 and D,(C18H37)2N-C6H4-CH=CH) It was found that there are strong interactions of the LUMO (πA) of electron drawing substituents with le2g(dxy,dx2 y2)and e2u of the ferroeenyl group because the energy levels of πA and e2g,C2U of (Cp )2 are close,which lower not only the energy levels of bonded orbits,πA+ and dx2-y2+[πA] of PⅠ,PⅡ,PⅣ and PⅤobviously,but also those of their non-bonded orbu dxy For PⅢ,PⅣ and PⅤ,there are strong interactions of HOMO(πD) of the electron pushing substituent with le of the ferrocenyl group because the levels of πD and e of (Cp)2 are close,which result in the formation of anti-bonded orbit,πD- and bonded orbit
文摘在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合物结晶属正交晶系Pbca空间群,双核零维结构,双核结构通过氢键进一步连接形成2D超分子网络结构。通过Crystal Explorer 21程序对该配合物进行了Hirshfeld表面分析。此外对配体及配合物进行了荧光分析,结果表明相比于自由配体,配合物的荧光显著增强。通过Gaussianview 5.0和Gaussian 09W计算了有机配体和配合物的前线分子轨道能量,探究了荧光增强的机理。
基金Project(2012BAB01B03)supported by the National Key Technology Support Program of China
文摘2,3-disulfanylbutanedioic acid（DMSA） was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression effect on chalcopyrite in the p H range between 4 and 12.At p H 6,the recoveries of molybdenum are up to 85%,75%,and 80% while those of chalcopyrite are 15%,5%,and 20% respectively when flotation tests are carried out with single minerals,mixed minerals and molybdenum-bearing copper concentrates.Adsorption isotherms measurement indicates that DMSA adsorbs more strongly on chalcopyrite than on molybdenite.The frontier orbital calculation reveals that the two S atoms of DMSA molecule are active centers for the adsorption of the DMSA molecule on chalcopyrite surface.Fermi level calculation shows that chalcopyrite can obtain electrons from the DMSA molecule while molybdenite cannot.
基金The National Natural Science Foundation of China(No.21173042)the National Basic Research Program of China(973 Program)(No.2007CB936300)+3 种基金the Natural Science Foundation of Jiangsu Province(No.BK201123694)Foundation of Jiangsu Key Laboratory of Environmental Material and Environmental Engineering(No.JHCG201012)Foundation of Key Laboratory of Novel Thin Film Solar Cells of Chinese Academy of Sciences(No.KF200902)Science and Technology Founda-tion of Southeast University(No.KJ2010429)
文摘2, 9, 16, 23-tetracarboxy zinc phthalocyanine （ZnTCPc） is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells （DSSC）. The excited lifetime, band gap and frontier orbital distribution of ZnTCPc are investigated by fluorescence spectra, cyclic voltammetry and quantum calculation. The results show that the excited lifetime and band gap are 0. 1 ns and 1.81 eV, respectively. Moreover, it is found that the highest occupied molecular orbital （HOMO） location is not shared by both the zinc metal and the isoindoline ligands, and the lowest unoccupied molecular orbital（LUMO） location does not strengthen the interaction coupling between ZnTCPc and TiO：. As a result, the ZnTCPc-DSSC gains a short-circuit current density of 0. 147 mA/cm2, an open-circuit photovoltage of 277 mV, a fill factor of 0. 51 and an overall conversion efficiency of 0. 021%.
