Eliminating all bonds from the ground state gives rise to ionic bonding in high-spin states of heterodiatomics

Understanding chemical bonding in second-row diatomics has been central to elucidating the basics of bonding itself. Bond strength and the number of bonds are the two factors that decide the reactivity of molecules. While bond strengths have been theoretically computed accurately and experimentally...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-10, Vol.25 (38), p.266-2664
Main Authors: Bhattacharjee, Ishita, Ghosh, Debashree, Paul, Ankan
Format: Article
Language:English
Subjects:
Bonding strength
Charge transfer
Chemical bonds
Ground state
Potential energy
Reference systems
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Understanding chemical bonding in second-row diatomics has been central to elucidating the basics of bonding itself. Bond strength and the number of bonds are the two factors that decide the reactivity of molecules. While bond strengths have been theoretically computed accurately and experimentally determined, the number of bonds is a more contentious issue, especially for complicated multi-reference systems like C 2 . We have developed an experimentally verifiable approach to determine bond numbers from excited spin state potential energy surfaces. On applying this to a series of second-row heterodiatomics, we obtain the surprising phenomenon of an inverted charge transfer ionic state after all the ground state bonds are broken via higher spin states. These ionic states are ubiquitous in all heterodiatomics and unexpected in non-metallic systems. Bonding in second row diatomic molecules from high spin states.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01781h