摘要
利用量子化学二级微扰理论方法对尿素及硫脲衍生物与羰基化合物之间的氢键复合物进行了研究,在自然键轨道分析基础上进一步揭示了氢键本质并研究了取代基效应.结果表明,羰基化合物中供电子基和共轭基,尿素及硫脲中的吸电子基和共轭基均有利于氢键的形成.结合尿素与硫脲的催化反应过程,讨论了氢键复合物两种可能的顺反异构并分析比较了顺反式构象异构体的稳定能大小.
The hydrogen bonding interactions between ureas or thioureas and different carbonyl compounds were studied using the Moller-Plesset perturbation theory （MP2） method. The natural bond orbital analysis further disclosed the essence of the hydrogen bonding interaction. In addition, the substituent effects were investigated and the results indicated that both the electron-withdrawing groups on ureas （thioureas） and electron-donating groups on carbonyl compounds can facilitate the hydrogen bonding formation. Two possible hydrogen bonding complex conformations, cis and trans, were discussed and the energy gaps between them were analyzed, in combination with the catalytic reactions.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2007年第7期1018-1024,共7页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(20602034)资助项目
关键词
氢键
羰基化合物
顺反异构
尿素
硫脲
Hydrogen bond
Carbonyl compound
cis-trans isomerization
Urea
Thiourea
