Phan Cam-Tu Dang, Nhung Nguyen Thi Ai, Trung Nguyen Tien
Laboratory of Computational Chemistry and Modelling (LCCM), Department of Chemistry, Quy Nhon University, 170 An Duong Vuong Street, Quy Nhon City 590000, Vietnam.
Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam.
ACS Omega. 2020 Jun 10;5(24):14408-14416. doi: 10.1021/acsomega.0c00948. eCollection 2020 Jun 23.
This work is dedicated to theoretically investigate the formation process of CHOH···CO ( = 1-5) complexes and to shed light on the nature of interactions formed under the variation of CO concentration. It is found that CO molecules tend to locate around the polarized -OH group to interact with the lone pairs of the O atom. The interaction of ethanol with three CO molecules (CHOH···3CO) induces the most stable structure in the sequence considered. The atoms in molecules (AIM), NCIplot, and natural bond orbital (NBO) analyses point out that the O···C tetrel bond overcomes hydrogen, chalcogen, and CO···CO tetrel-bonded interactions and mainly contributes to the strength of CHOH···CO ( = 1-5) complexes. All intermolecular interactions in the examined complexes are weakly noncovalent, and their positive cooperativity is evaluated to be slightly weaker than that of CO pure systems. SAPT2+ and molecular electrostatic potential (MEP) calculations indicate that the electrostatic force is the main factor underlying the attractive interplay in the complexes of CHOH and CO.
这项工作致力于从理论上研究CHOH···CO（= 1 - 5）配合物的形成过程，并阐明在CO浓度变化下形成的相互作用的本质。研究发现，CO分子倾向于定位在极化的-OH基团周围，与O原子的孤对电子相互作用。乙醇与三个CO分子（CHOH···3CO）的相互作用在所考虑的序列中诱导出最稳定的结构。分子中的原子（AIM）、NCIplot和自然键轨道（NBO）分析指出，O···C四元键克服了氢键、硫族键和CO···CO四元键相互作用，主要对CHOH···CO（= 1 - 5）配合物的强度有贡献。所研究配合物中的所有分子间相互作用都是弱非共价的，并且评估它们的正协同性略弱于CO纯体系。SAPT2 +和分子静电势（MEP）计算表明，静电力是CHOH和CO配合物中吸引相互作用的主要因素。
