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Article

The Different Story of π Bonds

1
Dip. Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano, Italy
2
Dip. Fisica, Università di Pavia, via Bassi 6, 27100 Pavia, Italy
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Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, 443100 Samara, Russia
4
Institute of Molecular Science and Technologies (ISTM), Consiglio Nazionale delle Ricerche (CNR), v. Golgi 19, 20133 Milan, Italy
*
Author to whom correspondence should be addressed.
Academic Editors: Carlo Gatti, David L. Cooper, Miroslav Kohout and Maxim L. Kuznetsov
Molecules 2021, 26(13), 3805; https://doi.org/10.3390/molecules26133805
Received: 31 May 2021 / Revised: 17 June 2021 / Accepted: 17 June 2021 / Published: 22 June 2021
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 first principles (density functional theory) investigations of an extended set of systems. View Full-Text
Keywords: multiple bonding; trans-bending; π distortivity; DFT; Hubbard multiple bonding; trans-bending; π distortivity; DFT; Hubbard
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MDPI and ACS Style

Cappelletti, M.; Leccese, M.; Cococcioni, M.; Proserpio, D.M.; Martinazzo, R. The Different Story of π Bonds. Molecules 2021, 26, 3805. https://doi.org/10.3390/molecules26133805

AMA Style

Cappelletti M, Leccese M, Cococcioni M, Proserpio DM, Martinazzo R. The Different Story of π Bonds. Molecules. 2021; 26(13):3805. https://doi.org/10.3390/molecules26133805

Chicago/Turabian Style

Cappelletti, Marco, Mirko Leccese, Matteo Cococcioni, Davide M. Proserpio, and Rocco Martinazzo. 2021. "The Different Story of π Bonds" Molecules 26, no. 13: 3805. https://doi.org/10.3390/molecules26133805

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