Open AccessTheoretical Investigation of the Quasi-ring C–H…π Interactions
Author(s) -
Sin Ang Lee,
Zaidi Ab Ghani,
Mohd Hafiz Yaakob,
Mohamed Ismail Mohamed–Ibrahim
Publication year - 2021
Publication title -
scientific research journal/scientific research journal
Language(s) - English
Resource type - Journals
eISSN - 2289-649X
pISSN - 1675-7009
DOI - 10.24191/srj.v18i2.13040
Subject(s) - atomic orbital , basis set , ring (chemistry) , basis (linear algebra) , density functional theory , convergence (economics) , electronic structure , computational chemistry , type (biology) , molecular orbital , chemistry , surface (topology) , stability (learning theory) , physics , crystallography , atomic physics , molecular physics , mathematics , molecule , quantum mechanics , computer science , geometry , ecology , organic chemistry , machine learning , economics , biology , economic growth , electron
The quasi-ring C–H…π interactions have been reported to be responsible for the stability of crystalline materials. The statistical analysis, together with electronic structure calculations in the framework of density functional theory and Moller-Plesset have also provided positive data on the aforementioned interactions. However, improvements can be had in the theoretical calculations, where the basis set convergence is not explored. This is crucial as the interactions are of weak type, reported to be around 4 – 5 kcal mol–1. In this investigation, the idea is to combine the geometry, potential energy surface, and bonding analysis to provide different insights into the interactions. Our results show that the original configurations of the crystals, even with the substitutions of linear chains, are more favorable than the rotated ones. Further calculations are needed to verify the involvements of the π orbitals of the N, C, Cl, S and the d-orbital of Cu, and the s-orbital of hydrogen atoms.