高等学校化学学报2001，Vol.22Issue(5)：805-809,5.
氢键酸度的量子化学参数表示
Describing Hydrogen-Bond Acidity with Quantum Chemical Parameters
摘要
Abstract
The correlations between the overall hydrogen-bond acidities ∑αH2 of 137 diverse compounds and their quantum chemical parameters have been studied. For the compounds having hydroxyl or carboxyl, ∑αH2=－0.027 7＋3.826QH－0.027 3ELUMO－0.065 4EHOMO＋3.085QO（n =70, r=0.982 ）. The quantum chemical parameters QH, ELUMO, EHOMO and QO are the net charge of the hydrogen atom in the hydroxyl or carboxyl of the compounds, the energy of the lowest unoccupied molecular orbital, the energy of the highest occupied molecular orbital and the net charge of the oxygen binding with the hydrogen atom in the hydroxyl or carboxyl, respectively. For the compounds having amino group, ∑αH2=－1.569＋3.637QH－0.123 5EHOMO(n=49, r=0.985). QH is the net charge of the hydrogen atom having greater positive net charge in the amino group. For the compounds having imino group, ∑αH2=－0472＋3676QH(n=18, r=0.993) . QH is the net charge of the hydrogen atom in the imino group.关键词
氢键/氢键酸度/AM1法/量子化学参数分类
化学化工引用本文复制引用
傅旭春,俞庆森,梁文权..氢键酸度的量子化学参数表示[J].高等学校化学学报,2001,22(5):805-809,5.基金项目
国家自然科学基金 （）
