Application of Hybrid Becke 3LYP Electron Density Functional to the Study of the Steric and Electronic Structure of p-PC_6RCH_3 Molecules

摘要

The steric structure andintramolecular interactions in the compounds p-RC_6H_4SCH_3,where R is NH_2,OCH_3,CH_3,H,F,Cl,CN,and NO-2,were studied by the method of hybrid Becke 3LYP density functional in the6-31G basis.The total energy was calculated with fixedtorsion angles #phi# about the C_sp~2-s bond in the range from 0deg to 90deg with a 15deg step,while all other geometric parameters were completely optimized.The potential functions of internal rotation were obtained,and the rotation barriers were estimated.The effect ofp-R substitutents on themolecular conformations and electron density distribution in the -SCH_3 group was considered.