The Different Story of π Bonds.
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ABSTRACT:
SUBMITTER: Cappelletti M
PROVIDER: S-EPMC8270318 | biostudies-literature | 2021 Jun
REPOSITORIES: biostudies-literature
Publications
The Different Story of <i>π</i> Bonds.
Cappelletti Marco M Leccese Mirko M Cococcioni Matteo M Proserpio Davide M DM Martinazzo Rocco R
Molecules (Basel, Switzerland) 20210622 13
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 σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and <i>first principles</i> (density functional theo ...[more]
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