摘要
用自然键轨道方法研究了环状共轭分子的芳香性,提出了用自然键轨道的准离域能作为量度分子芳香性的标准,用INDO方法和DV-Xα方法计算了20多个环状有机或无机分子的自然键轨道的准离域能。根据准离域能标准判断的分子芳香性大小顺序与文献的结果基本一致,表明本文提出的芳香性量度标准的有效性和可用性。
The method of natural bond orbitals is used to investigate the aromaticity of cyclic conjugated molecules. The pseudo-delocalization energy of the natural bond orbitals is defined and adopted as a criterion for measuring the aromaticity of molecules. The pseudo-delocalization energies of the natural bond orbitals of more than twenty organic or inorganic molecules were evaluated by INDO or DV-Xα method and a natural localization program respectively. It is shown that the aromaticity order of these molecules evaluated on basis of the pseudo-delocalization energies is essentially in accordance with those reported in the references, which shows the reasonableness and usableness of the aromaticity criterion proposed in this paper.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第6期836-840,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
芳香性
准离域能
自然键轨道
分子
Aromaticity, Pseudo-delocalization energy, Natural bond orbitals
