Zhao Qiang
Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People's Republic of China.
J Mol Model. 2018 May 25;24(6):136. doi: 10.1007/s00894-018-3674-z.
Noncovalent interactions (NCIs) between carbon monoxide and substituted benzene were investigated at the M06-2X/6-311++G(d,p) level. rThe results of interaction energy analysis indicated different effects for the electron-donating (-NH, -OH, -CH) and electron-withdrawing (-F, -CN, -NO) groups on the CO⋯PhX complex. Atoms in molecules analysis confirmed the NCIs between CO and PhX. NCI analysis revealed that these interactions belong to van der Waals interactions. The electron density shift of the complexes was investigated with electron density difference analysis. Ternary CO⋯PhX⋯Bz complexes were designed to study the interplay between CO⋯π and π⋯π stacking interactions.
在M06-2X/6-311++G(d,p)水平上研究了一氧化碳与取代苯之间的非共价相互作用（NCI）。相互作用能分析结果表明，给电子基团（-NH、-OH、-CH）和吸电子基团（-F、-CN、-NO）对CO⋯PhX配合物有不同影响。分子中的原子分析证实了CO与PhX之间的NCI。NCI分析表明这些相互作用属于范德华相互作用。用电子密度差分析研究了配合物的电子密度转移。设计了三元CO⋯PhX⋯Bz配合物以研究CO⋯π和π⋯π堆积相互作用之间的相互影响。
