Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋...Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋＋G（d, p） basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311＋＋G（d, p） level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311＋＋（d, p） basis set, respectively.展开更多
基金the Natural Science Foundation of Shandong Province (Z2004F01)the State Key Laboratory Foundation of Crystal Materialthe National Natural Science Foundation of China (29673025)
文摘Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋＋G（d, p） basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311＋＋G（d, p） level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311＋＋（d, p） basis set, respectively.
