Theoretical Investigation of the quasi-ring C–H…π interactions

  • Lee Sin Ang Faculty of Applied Sciences, Universiti Teknologi MARA Perlis Branch, Arau Campus, 02600 Arau, Perlis
  • Zaidi Ab Ghani Faculty of Applied Sciences, Universiti Teknologi MARA, 02600 Arau, Perlis
  • Mohd Hafiz Yaakob Faculty of Applied Sciences, Universiti Teknologi MARA, 02600 Arau, Perlis
  • Mohamed Ismail Mohamed Ibrahim 2School of Distance Education, Universiti Sains Malaysia, 11800 USM, Pulau Pinang

Abstract

The quasi-ring C–Hπ 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 afore-mentioned 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 the 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, N, C, Cl, S and the d-orbital of Cu, and the s-orbital of hydrogen atoms.

Published
2021-08-27
How to Cite
ANG, Lee Sin et al. Theoretical Investigation of the quasi-ring C–H…π interactions. Scientific Research Journal, [S.l.], v. 18, n. 2, p. 119-128, aug. 2021. ISSN 2289-649X. Available at: <https://myjms.mohe.gov.my/index.php/SRJ/article/view/13040>. Date accessed: 21 may 2022. doi: https://doi.org/10.24191/srj.v18i2.13040.
Section
Emerging materials