Prediction of Hydroxyl Substitution Site(s) of Phenol, Monochlorophenols and 4-Chloronitrobenzene by Atomic Charge Distribution Calculations

Bulletin of the Korean chemical society

Min Joo Lee¹  Byung Dae Lee¹ 

关键词: Atomic charge distribution;    CHelpG;    MK;    Hydroxyl radical reaction;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

【 授权许可】

Unknown