Issue 4, 2024

Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials

Abstract

In the broad context of Dalton's atomic hypothesis and subsequent classical vs. quantum understanding of macroscopic materials, we show how Pauling's resonance-type conceptions, as quantified in natural resonance theory (NRT) analysis of modern wavefunctions, can be modified to unify description of interatomic interactions from the Lewis-like limit of localized e-pair covalency in molecules to the extreme delocalized limit of supramolecular “soft matter” aggregation. Such “NRT-centric” integration of NRT bond orders for hard- and soft-matter interactions is illustrated with application to a long-predicted and recently synthesized organometallic sandwich-type complex (“diberyllocene”) that exhibits bond orders ranging from the soft limit (bBeC ≈ 0.01) to the typical values (bCC ≈ 1.35) of molecular resonance-covalency in the organic domain, with intermediate value (bBeBe ≈ 0.86) for intermetallic Be⋯Be interaction.

Graphical abstract: Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials

Supplementary files

Article information

Article type
Perspective
Submitted
03 अक्तूबर 2023
Accepted
28 दिसम्बर 2023
First published
28 दिसम्बर 2023

Phys. Chem. Chem. Phys., 2024,26, 2815-2822

Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials

F. Weinhold and E. D. Glendening, Phys. Chem. Chem. Phys., 2024, 26, 2815 DOI: 10.1039/D3CP04790C

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