Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I)

CCSD(T) calculations were performed to investigate the stabilities and interaction mechanisms of the AgRnX and XAgRn (X = F – I) series. Dissociation energies and frontier orbital properties demonstrate an increased trend of stabilities. Ag spd hybrids and Rn/X sp hybrids come into the σ Ag-Rn and σ...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular modeling 2017-12, Vol.23 (12), p.350-8, Article 350
Main Author: Xinying, Li
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemical bonds
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Covalence
Deformation mechanisms
Electron density
Flux density
Investigations
Molecular Medicine
Original Paper
Periodic table
Theoretical and Computational Chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:CCSD(T) calculations were performed to investigate the stabilities and interaction mechanisms of the AgRnX and XAgRn (X = F – I) series. Dissociation energies and frontier orbital properties demonstrate an increased trend of stabilities. Ag spd hybrids and Rn/X sp hybrids come into the σ Ag-Rn and σ Ag-X bonding orbital. The nature of Ag-Rn, Ag-X and Rn-X interactions were investigated by atoms in molecules (AIM) theory. The negative energy density and positive Laplacian values, as well as small electron densities at bond critical points (BCPs), characterize the moderate strength with partial covalence of interactions. BCP properties ( −G/V and G/ρ ), electron density deformations and natural resonance theory (NRT) results display increased covalence down the periodic table.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-017-3524-4