3,4,5-三羟基苯甲酸二聚体氢键结构性质  被引量:2

The hydrogen bonding structure and properties of 3,4,5-triydroxybenzyl acid dimer

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作  者:刘焕英[1] 胡競丹[1] 杜浪涛[1] 李权[1] 

机构地区:[1]四川师范大学化学与材料科学学院,四川成都610066

出  处:《化学研究与应用》2007年第1期106-110,共5页Chemical Research and Application

基  金:四川省青年科技基金(06ZQ026-19)资助项目;四川省科技厅项目资助(2006J13-0032-4)

摘  要: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.3,4,5 - Trihydroxybonzyl 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 - triysrexybonzyl 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 stabi- lization energy is 91.59 kJ/mol.

关 键 词:3 4 5-三羟基苯甲酸 二聚体 氢键 密度泛函理论 

分 类 号:O641.3[理学—物理化学]

 

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