σ-Hole intermolecular interactions between carbon oxides and dihalogens Ab-initio investigations

σ-Hole intermolecular interactions between carbon oxides and dihalogens : Ab-initio investigations

© 2023 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 44(2023), 15 vom: 05. Juni, Seite 1426-1436
1. Verfasser: Rahali, Emna (VerfasserIn)
Weitere Verfasser: Oussama Zouaghi, Mohamed, Sanz, Javier Fernandez, Raouafi, Noureddine, Arfaoui, Youssef
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2023
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article DFT DOS PDOS UV spectra Wiberg index carbon oxides halogen bonding
Beschreibung
Zusammenfassung:© 2023 Wiley Periodicals LLC.
Recently, halogen bonding (XB) has received increased attention as a new type of non-covalent interaction widely present in nature. In this work, quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between COn (n = 1 or 2) and dihalogen molecules XY (X = F, Cl, Br, I and Y = Cl, Br, I). Highly accurate all-electron data, estimated by CCSD(T) calculations, were used to benchmark the different levels of computational methods with the objective of finding the best accuracy/computational cost. Molecular electrostatic potential, interaction energy values, charge transfer, UV spectra, and natural bond orbital (NBO) analysis were determined to better understand the nature of the XB interaction. Density of states (DOS) and projected DOS were also computed. Hence, according to these results, the magnitude of the halogen bonding is affected by the halogen polarizability and electronegativity, where for the more polarizable and less electronegative halogen atoms, the σ-hole is bigger. Furthermore, for the halogen-bonded complexes involving CO and XY, the OC∙∙∙XY interaction is stronger than the CO∙∙∙XY interaction. Thus, the results presented here can establish fundamental characteristics of halogen bonding in media, which would be very helpful for applying this noncovalent interaction for the sustainable capture of carbon oxides
Beschreibung:Date Completed 25.04.2023
Date Revised 25.04.2023
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.27098