Growth Pattern, Stability, and Properties of Complexes of C 2 H 5 OH and n CO 2 ( n = 1-5) Molecules: A Theoretical Study

• Published in: ACS omega 2020-06, Vol.5 (24), p.14408-14416
• Main Authors: Phan, Cam-Tu Dang, Nhung, Nguyen Thi Ai, Trung, Nguyen Tien
• Format: Article
• Language: English
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.0c00948

This work is dedicated to theoretically investigate the formation process of C H OH··· 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 (C H OH···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 C H OH··· 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 C H OH and CO .