期刊：
Computational and Theoretical Chemistry,1994年115(3):309-314 ISSN：2210-271X
通讯作者：
ZHAN, CG
作者机构：
KEIO UNIV, FAC SCI & TECHNOL, DEPT CHEM, YOKOHAMA, KANAGAWA 223, JAPAN.;BEIJING UNIV, DEPT CHEM, BEIJING 100871, PEOPLES R CHINA.;[ZHAN, CG] CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
摘要：
A new quantum chemical definition of oxidation number is proposed, in the present paper, as a direct generalization of the corresponding classical definition. According to the proposed general definition, the oxidation number can be calculated by use of molecular orbital data and a population analysis method or by use of other quantum chemical methods. For the practical calculation, we present a corresponding concrete calculation procedure within the framework of the maximum overlap population principle, which is very simple and very easy to use. The calculated numerical results are, on the whole, in good agreement with chemists' intuitive concepts of chemical bonding.
期刊：
SCIENCE IN CHINA SERIES B-CHEMISTRY,1993年36(6):641-648 ISSN：1001-652X
通讯作者：
HUANG, TB
作者机构：
HUAZHONG NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.;HUAZHONG NORMAL UNIV,CTR ANAL & TESTING,WUHAN 430070,PEOPLES R CHINA.;[HUANG, TB] HUAZHONG NORMAL UNIV,INST ORGAN SYNTH,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[HUANG, TB] H;HUAZHONG NORMAL UNIV,INST ORGAN SYNTH,WUHAN 430070,PEOPLES R CHINA.
摘要：
Ten years after the first synthesis of neutral two-coordinated phosphorus in 1962, the first phosphenium cations were synthesized by Fleming, Lupton and Jekot in 1972[1]. Up to now, though 30 years have passed, the members of these phosphenium cations are still very few. the research of phosphenium cations is only limited in France, America and other countries. In our laboratory work was done on a new unique cation: the 5-methylthio-3-N-phenyl-2,3-2(H)-1,3,4,2-thiadiazaphosphenium cation which was found and characterized by 261.9 ppm conclusively of P-31 NMR. It also has an electric conductivity in nucleophilic and electrophilic reactions. We are interested in noticing that these phosphenium cations are stabilized by one sulfur atom besides nitrogen atoms.
作者机构：
[ZHAN, CG; HU, ZM] HUBEI NORMAL UNIV,DEPT CHEM,HUANGSHI 435002,PEOPLES R CHINA.;[ZHAN, CG] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
关键词：
Hybrid orbital;Maximum bond order;Maximum bond order hybrid orbital;Maximum bond order principle;Natural hybrid orbital
摘要：
Based on the simplified calculation scheme of the maximum bond order principle and the basic idea of the maximum overlap symmetry orbital method, a simple procedure is suggested for constructing systematically the bonding hybrid orbitals, called ''maximum bond order hybrid orbitals'', for a given molecule from the first-order density matrix obtained from a molecular orbital calculation. As an example, the proposed procedure is performed for some typical small molecules by use of the density matrix obtained from CNDO/2 calculation. It is shown that the bonding hybrid orbitals constructed by using the procedure are extremely close to those by using the natural hybrid orbital procedure and in good agreement with chemical intuition, and that the proposed procedure can be performed more easily than the natural hybrid orbital procedure and can give simultaneously the values of the maximum bond order for all bonds in molecules.
作者机构：
CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.;HUBEI NORMAL UNIV,DEPT CHEM,HUANGSHI 435002,PEOPLES R CHINA.;[HU, ZM] Department of Chemistry, Central China Normal University, Wuhan, The People's Republic of China<&wdkj&>Departmjent of Chemistry, Hubei Normal University, Huangshi, The People's Republic of China;[ZHAN, CG] Department of Chemistry, Central China Normal University, Wuhan, The People's Republic of China
关键词：
Hybridization;Maximum bond order;Maximum bond order hybrid orbital;NMR;Nuclear spin coupling constant
摘要：
The excellent correlativity between the maximum bond order hybrid orbitals and the nuclear spin-spin coupling constants of directly bonded C-H and C-C is shown in the present paper. The maximum bond order hybrid orbital procedure is performed by use of the first-order density matrices obtained from CNDO/2 calculation to get the bonding hybrid orbitals and the corresponding maximum bond orders for a number of hydrocarbons and hetero-substituted hydrocarbons. The relations between the obtained calculation results and the experimental coupling constants are examined by using the basic relationships proposed by Muller and Pritchard, by Maksic et al. and by Gil, and summarized in the concrete relationships which are the most suitable for the maximum bond order hybrid orbital calculation. The obtained relationships combined with the maximum bond order hybrid orbital calculation is quite successful in predicting substituent effects on the C-H and C-C coupling constants in molecules which contain no substituents of the −I
− type.
期刊：
Computational and Theoretical Chemistry,1993年279:47-52 ISSN：2210-271X
通讯作者：
Chang-Guo Zhan
作者机构：
CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.;HUAZHONG UNIV SCI & TECHNOL, DEPT SOLID STATE ELECTR, WUHAN 430074, PEOPLES R CHINA.;[ZHENG, F] Department of Chemistry, Central China Normal University, Wuhan 430070 People's Republic of China<&wdkj&>Department of Solid State Electronics, Huazhong University of Science and Technology, Wuhan 430074 People's Republic of China;[ZHAN, CG] Department of Chemistry, Central China Normal University, Wuhan 430070 People's Republic of China;[Xing-Tiao Li] Department of Solid State Electronics, Huazhong University of Science and Technology, Wuhan 430074 People's Republic of China
通讯机构：
[Chang-Guo Zhan] D;Department of Chemistry, Central China Normal University, Wuhan 430070 People's Republic of China
摘要：
It is shown that the maximum overlap symmetry molecular orbital (MOSMO) procedure can be employed to construct the crystal orbitals and study the band structures by using the Bloch function basis set. The concrete MOSMO calculations on the extended Hiickel molecular orbital (EHMO) approximation level using Bloch functions for some organic polymers and graphite show that the calculated band gaps are close to those worked out by using the ordinary linear combination of atomic orbitals (LCAO) method if the same parameterization is adopted. Because the MOSMO procedure is more easily performed than the ordinary LCAO procedure, the MOSMO calculation using Bloch functions may be feasible in large systems.
期刊：
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS,1993年1142(1-2):83-87 ISSN：0005-2728
通讯作者：
XU, JX
作者机构：
HUAZHANG NORMAL UNIV,INST ORGAN SYNTH,WUTTAN,PEOPLES R CHINA.;ZHONSHAN UNIV,DEPT CHEM,CANTON,PEOPLES R CHINA.;[XU, JX] CHINESE ACAD SCI,INST BIOPHYS,BEIJING,PEOPLES R CHINA.
通讯机构：
[XU, JX] C;CHINESE ACAD SCI,INST BIOPHYS,BEIJING,PEOPLES R CHINA.
关键词：
3-Nitrosalicyl N-alkylamide;Antimycin A;Inhibitory site;QH2:cytochrome c reductase
期刊：
Computational and Theoretical Chemistry,1993年104(1):89-98 ISSN：2210-271X
通讯作者：
ZHAN, CG
作者机构：
[ZHAN, CG; ZHENG, F] KEIO UNIV, FAC SCI & TECHNOL, DEPT CHEM, KOHOKU KU, YOKOHAMA, KANAGAWA 223, JAPAN.;[ZHAN, CG] CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
摘要：
The recently developed maximum overlap symmetry crystal orbital method is employed to calculate directly the band structures and the corresponding density of states functions of NaxWO3 with x = 0, 0.5, 0.625, 0.75, 0.875 and 1, including the all-valence atomic orbitais. The calculated band gap of WO3 is 2.86 eV, which is close to the reported experimental value of 2.62 eV obtained from indirect optical measurements. The calculated band gap of cubic NaxWO3 increases by 0.49 eV in going from x = 0.5 to 1, which agrees qualitatively with the empirical formula of Wolfram and Sutcu for calculating the band gap, and with the results of optical measurements. The density of states functions obtained are applied to elucidating the X-ray photoelectron spectroscopy peaks and evaluating directly the electronic specific heat coefficient; and they allow us to understand qualitatively the x-dependence of these properties. All the calculated results are qualitatively in agreement with the experimental results, and illustrate the reasonableness of the simple Wolfram and Sutcu theory for describing the electronic properties of cubic NaxWO3.
摘要：
Abstract Copper (I), nickel (I) and zinc(I) complexes with the Schiff base derived from 2,4-dihydroxybenzaldehyde and L-arginine have been synthesized and characterized by elemental anlyses, TG-DTA, IR, electronic spectra and conductivity measurements. The Schiff base ligand has been further characterized by 1HNMR. The results suggest that the Schiff base acts as tridental ligand. The electronic spectra of DNA-complexes and the fluoresence spectra of DNA-EthBr (ethidium bromide)-complexes indicate that the complexes of copper(I), nickel(I) and zinc(I) intercalate DNA. The test of anticancer activity in vivo shows that their cancer inhibition rates to EAC (Ehrlich ascites carcinoma) are 53. 3%, 51. 7% and 32. 2%, respectively.
期刊：
Computational and Theoretical Chemistry,1993年101(3):193-197 ISSN：2210-271X
通讯作者：
ZHAN, CG
作者机构：
[ZHAN, CG] KEIO UNIV, FAC SCI & TECHNOL, DEPT CHEM, KOHOKU KU, YOKOHAMA, KANAGAWA 223, JAPAN.;[ZHAN, CG] CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
通讯机构：
[ZHAN, CG] C;CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.
摘要：
The generalized expressions of bond order and valence in the maximum overlap population principle are presented. These expressions, which can be used not only for closed-shell systems but also for open-shell systems, are also employed to discuss briefly the relations between Mayer's bond order and Gopinathan and Jug's bond valence, and between Mayer's valence and Gopinathan and Jug's atomic valence number, within the framework of the maximum overlap population principle.
期刊：
Computational and Theoretical Chemistry,1993年279:53-57 ISSN：2210-271X
通讯作者：
Chang-Guo Zhan
作者机构：
BEIJING UNIV, DEPT CHEM, BEIJING 100871, PEOPLES R CHINA.;CENT CHINA NORMAL UNIV, DEPT CHEM, WUHAN 430070, PEOPLES R CHINA.;[XU, GX] Department of Chemistry, Peking University, Beijing 100871 People's Republic of China;[ZHAN, CG] Department of Chemistry, Central China Normal University, Wuhan 430070 People's Republic of China
通讯机构：
[Chang-Guo Zhan] D;Department of Chemistry, Central China Normal University, Wuhan 430070 People's Republic of China
摘要：
A new quantum chemical definition of atomic valence is proposed by taking into account both the final and initial states of atoms forming molecules. For the practical calculation, we present a corresponding concrete calculation procedure within the framework of the maximum overlap population principle, which is very simple and very easy to perform. The calculated numerical results are in good agreement with chemists' intuitive concept of chemical bonding. For example, the valences of atoms H, C, N, 0 and F in all the analysed stable molecules are always close to 1, 4, 3, 2 and 1, respectively, which may be very useful in investigations of molecular structures.
作者机构：
ZHE JIANG NORMAL UNIV,DEPT CHEM,HANGZHOU,PEOPLES R CHINA.;E CHINA NORMAL UNIV,DEPT CHEM,SHANGHAI,PEOPLES R CHINA.;[LU, GH] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[LU, GH] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
摘要：
Bubble attachment on ion exchange membranes during electrolysis in chlor-alkali cells is of great concern because it has a marked influence on the cell voltage. This paper reports a method to investigate the bubble effect on membranes during electrolysis. The method uses conventional electrochemical linear sweep voltammetry (LSV) and a four electrode system.
作者机构：
[LIU, YL; LU, GH; HE, ZK] SHAN DONG LIN YI EDUC COLL,JI NAN,PEOPLES R CHINA.;[LU, GH] CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
通讯机构：
[LU, GH] C;CENT CHINA NORMAL UNIV,DEPT CHEM,WUHAN 430070,PEOPLES R CHINA.
摘要：
A new polarographic method is described for the determination of nitrite/nitrogen oxides. The nitrite is first diazotized with p-aminobenzoic acid, followed by coupling to 8-hydroxyquinoline to produce an azo dye. This azo dye is adsorbable on a mercury drop electrode and its reduction is reversible. The linear response range is 6 x 10(-9)-3 x 10(-7) g/ml. The detection limit is 4 x 10(-9) g/ml. This method has been applied to the determination of nitrogen oxides in the air.
