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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 17: 58th Sanibel Symposium Proceedings
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58th Sanibel Symposium

The role of ‘Excluded’ electronic charge in noncovalent interactions

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Pages 2260-2266 | Received 07 May 2018, Accepted 03 Sep 2018, Published online: 04 Oct 2018
 

ABSTRACT

Our focus is upon a noncovalent molecular complex AB after its formation. In earlier work, we determined the ‘impenetrable’ volumes of the molecules A and B in a series of bimolecular complexes. In this paper, we investigate the amount and distribution of electronic charge that is excluded from these impenetrable volumes in each complex. We show that the strength of the interaction correlates reasonably well with the amount of this excluded charge. In accordance with the Hellmann–Feynman theorem and Feynman’s analysis of ‘dispersion’ forces, the noncovalent bond between A and B can be understood as the Coulombic interaction between the impenetrable volumes and the excluded electronic charge.

GRAPHICAL ABSTRACT

Disclosure statement

No potential conflict of interest was reported by the authors.

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