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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Computational and Th...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Computational and Theoretical Chemistry
Article . 2017 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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To hybridize or not to hybridize? This is the dilemma

Authors: Philippe C. Hiberty; David Danovich; Sason Shaik;

To hybridize or not to hybridize? This is the dilemma

Abstract

Abstract A general approach to hybridization, without imposing orthogonality of the hybrids of the central atom, is formulated. It is shown that the overlapping hybrids follow the rules of electronegativity of the central atom, and they increase with the increase of electronegativity (e.g. NH 4 + > CH 4 > BH 4 − ). For a given electronegativity, the hybrid-hybrid overlap decreases as the number of equivalent bonds increases (e.g., CH 4 3 + , CH 2 2+ ). Having the hybrid-hybrid overlap enables us to deduce the promotion energy invested by the various atoms to form the molecule; the larger the overlap the smaller the degree of hybridization, and the lesser is the promotion energy needed from the central atom to achieve maximum bonding. The approach is applied to the dicarbon molecule, C 2 . It is shown that after taking into account the promotion energy (∼46 kcal mol −1 per C), C 2 exhibits a quadruple bond.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
17
Top 10%
Average
Top 10%
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