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.
出处
《化学研究与应用》
CAS
CSCD
北大核心
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)
