摘要
采用Gaussian 98软件包中的ab initio分子轨道法(HF/6-31G)对9种多氯联苯(PCB28、PCB52、PCB101、PCB103、PCB118、PCB138、PCB153、PCB180和PCB204)的分子结构进行了计算,并通过分析计算所得的结构参数(即键长、键角、二面角、能量值以及偶极矩)揭示了该9种物质的结构特征。比较了PCBs同族体在结构上的微小差别,探讨了多氯联苯分子结构与毒性的关系,理论计算结果与实验结果基本一致。所得的PCBs同族体的结构参数对研究PCBs同族体的环境行为具有重要的参考价值。
An ab initio （HF/6-31G） study of the molecular structure of polychlorinated biphenyls （PCBs） has been carried out using Gaussian 98W. The molecular geometries of PCB28, PCB52, PCB101, PCB103, PCB118, PCB138, PCB153, PCB180 and PCB204 were optimized using analytical gradient optimization routines. On the basis of the calculated values of the bond lengths, bond angles, dihedral angle, total energy and dipole moments, key structural features of the PCB congeners and the relationship between the molecular structure and toxicity were discussed. The results of the theoretical calculations are in good agreement with experimental data. Furthermore the structural parameters obtained from the calculations are a useful reference for studying the interaction between the PCB congeners and the environment.
出处
《北京化工大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第3期81-84,共4页
Journal of Beijing University of Chemical Technology(Natural Science Edition)
基金
国家"十五"科技攻关项目(2002BA906A28-1B)
关键词
多氯联苯
分子结构
从头算法
polychlorinated biphenyls
molecular structure
ab initio
