In this article, generalized torsion angles of derivatives of 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular simil...In this article, generalized torsion angles of derivatives of 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps and Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.展开更多
The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been c...The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.展开更多
The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W p...The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W program. The geometries of the full optimized for them are all Cs symmetry. Thetheoretical analyses of some of their properties such as bond energy,coordination and biological activity were also made. The biological activity effect is CuL>ZnL >NiL >H2L, which agrees well with the experimental result.展开更多
文摘In this article, generalized torsion angles of derivatives of 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps and Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.
文摘The electronic structures of N,N′ bis[(1 phenyl 3 methyl 5 oxo 4 pyrazolinyl) α furylmethylidyne]ethylendii mine (and o phenylendiimine), and their complexes of transition metals M (M=Ni, Cu, Co, Pd, Pt) have been calculated by B3LYP method of DFT. Their geometries and bonding characters are discussed, and the relationship between their bioactivities and electronic structures are also discussed from the calculated results of electronic populations and frontier orbital energies.
文摘The full optimized molecular geometries of 2,4 dihydroxybenzaldehyde thiocarbohydrazone(H2L) and its comp lexes ML(M=Cu?, Zn? and Ni?) were calculated at HF/3 21G, HF/6 31G(d) and B3LYP/6 31G level with Gaussian 98W program. The geometries of the full optimized for them are all Cs symmetry. Thetheoretical analyses of some of their properties such as bond energy,coordination and biological activity were also made. The biological activity effect is CuL>ZnL >NiL >H2L, which agrees well with the experimental result.
