摘要
1986年,Goodwin等人对环氧乙烷与HCN的氢键络合物进行了实验测定,给出氢键键长ι(O—H—C)=3.035(?),∠H_5O_3X_2=127.8°(确定氢键的方向)。迄今为止,还没有发现用理论计算结果来解释实验所给出的结果,因此,本文采用HF/3-21G对该体系进行了研究,获得了一些令人满意的结果。在HF/3-21G水平上。
The geometry of the hydrogen bonded complex between oxirane and hydrogen cyanide is optimized with the energy gradient technique based on the HF/3-21G level. It is found that the hydrogen bond length l(O—H—C)=2.926A, angle <C_6H_5O_3=174.3°and the angle <H_5O_3X_2, which depicts the directionality of the hydrogen bond, is 123.4°. The calculated stabilization energy is 45.6kJ/mol.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1991年第1期91-92,共2页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
关键词
环氧乙烷
氢氰酸
氢键络合物
oxirane
hydrogen cyanide
hydrogen bonded complex
energy decomposition
