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3,4,5-三羟基苯甲酸二聚体氢键结构性质 被引量:2
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作者 刘焕英 胡競丹 +1 位作者 杜浪涛 李权 《化学研究与应用》 CAS CSCD 北大核心 2007年第1期106-110,共5页
3,4,5-Trihydroxybenzyl acid dimer has been studied by using density functional theory B3LYP method and 6-31G*,6-31G**,6-31+G* basis set.The calculaed results indicate that the title compound has C2 symmetry and exhibi... 3,4,5-Trihydroxybenzyl acid dimer has been studied by using density functional theory B3LYP method and 6-31G*,6-31G**,6-31+G* basis set.The calculaed results indicate that the title compound has C2 symmetry and exhibits strong hydrogen bonding interaction,and interaction energy is 60~66 kJ/mol after basis set superposition error and zero-point vibration energy correction.There are large red-shifts for the symmetric H-O and C=O stretching vibration frequencies in the 3,4,5-triysroxybenzyl acid dimer due to forming C=O…H-O hydrogen bond.The NBO analysis shows that the charge transfer goes from the lone pairs of the proton acceptor oxygen atom to the σ*(H-O) antibonding orbital of the proton donor,their interaction stabilization energy is 91.59 kJ/mol. 展开更多
关键词 3 4 5-三羟基苯甲酸 二聚体 氢键 密度泛函理论
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