| 从头算分析NAD~+及NADP~+的电子传递 |
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| 引用本文： | 宋远志.从头算分析NAD~+及NADP~+的电子传递[J].淮阴师范学院学报(自然科学版),2004,3(1):50-53,67. |
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| 作者姓名： | 宋远志 |
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| 作者单位： | 淮阴师范学院,化学系,江苏,淮安,223300 |
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| 基金项目： | 江苏省教育厅自然科学基金资助项目(01KJD150050) |
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| 摘 要： | 用HF从头算计算NAD+及NADP+及其还原产物NADH及NADPH分子的绝对能量、电荷分布、前线轨道能量、偶级距、键长、电子自旋伸展空间,并讨论了空间构形与电子传递的关系,提出了NAD+及NADP+在电极和生物氧化过程中传递电子的机理.
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| 关 键 词： | NAD+ NADP+ 电子传递 从头算 |
| 文章编号： | 1671-6876(2004)01-0050-04 |
| 修稿时间： | 2003年11月8日 |
An Analysis of Electron Transfer of NAD+,NADH+ and NADPH by Ab Initio HF |
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| SONG Yuan-zhi.An Analysis of Electron Transfer of NAD+,NADH+ and NADPH by Ab Initio HF[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2004,3(1):50-53,67. |
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| Authors: | SONG Yuan-zhi |
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| Abstract: | The total energy, the Muliken charges, the energies of frontier molecular orbitals, electronic spatial extent, dipole, band length, molecular mode and quadrupole of NAD~+,NADP~+,NADH and NADPH were calculated by HF at STO-3G lever, and the relationships between the parameters mentioned above and electron transfer were also discussed. The mechanism of electron transfer at electrode and in biological oxidation process was put forward. |
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| Keywords: | NAD~+ NADP~+ NADH NADPH Electron Thansfer Ab initio HF |
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