从头算分析NAD^+及NADP^+的电子传递  

An Analysis of Electron Transfer of NAD^+, NADP^+, NADH and NADPH by Ab Initio HF

作　　者：宋远志[1] 

机构地区：[1]淮阴师范学院化学系,江苏淮安223300

出　　处：《淮阴师范学院学报（自然科学版）》2004年第1期50-53,67,共5页Journal of Huaiyin Teachers College;Natural Science Edition

基　　金：江苏省教育厅自然科学基金资助项目(01KJD150050)

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.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.

关 键 词：NAD^+ NADP^+ 电子传递 从头算 

分 类 号：O641.1[理学—物理化学]