摘要
在B3LYP/6-31+G~*水平上对5-氟尿嘧啶分别与甲酸和甲酰胺氢键作用的几何结构、电子结构等性质进行了研究,并在B3LYP/6-311++G^(**)水平上做单点能计算.得到5-氟尿嘧啶与甲酸和甲酰胺氢键作用二聚物稳定性顺序为:Ⅱ>Ⅳ>Ⅰ>Ⅲ.自然键轨道(NBO)分析表明,氢键强弱主要与质子给体的给质子能力有关.AIM电子密度拓扑分析表明,Y…H间存在键鞍点,且电子密度和Laplacian量都落在氢键建议范围之内.
The geometries as well as electronic structures between hydrogen bonded 5-fluorouridine and formic/formamide were theoretical studied at the level of B3LYP/6-31＋G^＊,single point energy were done at the level of B3LYP/6-311＋＋G^＊＊.The results indicated that the relatively stability of the dimer wasⅡ〉Ⅳ〉Ⅰ〉Ⅲ.Natural bond orbitial analysis suggested that the hydrogen bonding was mainly influenced by the proton donating ability of the proton donor.AIM topological analysis indicated the exciting of（3,- 1） and（3,＋ 1） critical point,furthermore,the electron density and Laplacian were in the range suggested for hydrogen bond.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第2期60-66,共7页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
唐山师范学院发展基金(07C22)
