The Different Story of <i>π</i> Bonds

We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron cor...

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Bibliographic Details
Main Authors: Marco Cappelletti, Mirko Leccese, Matteo Cococcioni, Davide M. Proserpio, Rocco Martinazzo
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/26/13/3805
Description
Summary:We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to trans-bent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>σ</mi></semantics></math></inline-formula>- and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula>-bonds, numerically exact solutions of Hubbard Hamiltonians and <i>first principles</i> (density functional theory) investigations of an extended set of systems.
ISSN:1420-3049