Issue 2, 2016

Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σg and 2σu

Abstract

Besides the classic double bond scheme, several novel schemes have been proposed to describe the nature of the chemical bond in dicarbon (C2), including a quadruple bond and a singlet diradical state. The results from a symmetry-broken CASSCF(8,8)/aug-cc-pVTZ study present a harmony between MO and VB theories, based on the orthogonal hybridization of the 3σg and 2σu orbitals together with the other six pristine valence orbitals. This scheme achieves the same bonding energy, RC–C, ωe and one electron density as that from the eight pristine valence orbitals. A quadruple bond scheme, identical to Prof. Shaik's result from VB theory, is achieved with the 4th bond energy in the range of 12.8–27.6 kcal mol−1. Meanwhile, the weight of a singlet open-shell configuration is the highest among all the possible configurations.

Graphical abstract: Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σg and 2σu

Article information

Article type
Edge Article
Submitted
11 Sep 2015
Accepted
26 Oct 2015
First published
27 Oct 2015
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2016,7, 1028-1032

Author version available

Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σg and 2σu

R. Zhong, M. Zhang, H. Xu and Z. Su, Chem. Sci., 2016, 7, 1028 DOI: 10.1039/C5SC03437J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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