Work

Investigation of Chrysene heterodimers complexes potential energy surface using ab initio computational methods

Year: 2024

Type: article

Abstract: Non-covalent interactions significantly affect the stability and structure of many chemical and biological entities. The interaction of aromatic rings is one such example. Therefore, the fields of astrochemistry, biology, chemistry, biochemistry, and material science highly value these interactions. The goal of the present study was to explore the PES of chrysene heterodimers, identify the most stable isomers of the Chy-Bz, Chy-Np, and Chy-Anth heterodimer complexes, and to analyse the intermolecular interactions between these molecules. This analysis was conducted utilising ab initio computational techniques. The Chy-Bz and Chy-Anth heterodimer complexes had three minima on their PES, while the Chy-Bz hetrodimer had four. Co-facial arrangement conformers in Chy heterodimer complexes show stable structures in comparison to conformers with a perpendicular orientation.

Source: Computational and Theoretical Chemistry

DOI: 10.1016/j.comptc.2024.114864

Author: Ali Hamzah Alessa

Institution: University of Tabuk

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,580

Funder: King Abdullah University of Science and Technology