摘要
采用B3LYP方法,在6-311++G**水平上优化得到了H2O…C2H2氢键复合物的σ-n和H-π型两种稳定构型,并进行频率分析,讨论了相关自然键红外振动光谱的红移现象.采用NBO理论对σ-n和H-π氢键复合物形成过程中的电荷转移的类型进行了分析讨论.分子间的氢键相互作用能结果表明,σ-n型比H-π型氢键复合物更稳定.
The full geometry optimizations for H2O… C2H2 complexes were carried out using the method of DFF- B3LYP at the 6 - 311 ＋＋ G^＊＊ level. And the σ-n and H-π type hydrogen bond complexes were obtained. Frequency analysis showed that the IR spectrum of the related convent bond occurs red shift. The charge transfer has been discussed via natural bond orbit theory （NBO）. The results of the interaction energies showed that the σ-n type is more stable than the H-π type hydrogen bond complex.
出处
《分子科学学报》
CAS
CSCD
北大核心
2011年第1期39-43,共5页
Journal of Molecular Science
基金
天水师范学院“青蓝”人才工程基金资助项目
甘肃省教育厅研究生导师科研基金资助项目(07-08-12)
