Issue 5, 2024

Global minimum and a heap of low-lying isomers with planar tetracoordinate carbon in the CAl3MgH2 system

Abstract

A global minimum and a heap of low-lying isomers with planar tetracoordinate carbon (ptC) are identified in the CAl3MgH2 system by computational quantum chemical investigations. The nature of the chemical bonding in the global minimum ptC isomer is examined using the conceptual quantum chemical tools. The atoms in molecule (AIM) analysis reveals that the global minimum isomer possesses a ptC geometry. Additionally, the adaptive natural density partitioning (AdNDP), electron localization function (ELF), and nucleus-independent chemical shifts (NICS) analysis corroborate the presence of delocalization in the ptC isomer. The delocalization of electron density in the global minimum ptC isomer contributes to attaining structural stability. The results also suggest that the bridging hydrogen plays a crucial role in stabilizing the ptC system. Furthermore, the ab initio molecular dynamics study supports the structural stability of the ptC isomer.

Graphical abstract: Global minimum and a heap of low-lying isomers with planar tetracoordinate carbon in the CAl3MgH2− system

Supplementary files

Article information

Article type
Communication
Submitted
30 Nov 2023
Accepted
08 Jan 2024
First published
09 Jan 2024

Phys. Chem. Chem. Phys., 2024,26, 3804-3809

Global minimum and a heap of low-lying isomers with planar tetracoordinate carbon in the CAl3MgH2 system

A. H. Malhan and K. Thirumoorthy, Phys. Chem. Chem. Phys., 2024, 26, 3804 DOI: 10.1039/D3CP05841G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements