A definition for the covalent and ionic bond index in a molecule

Gould, Mark D., Taylor, Christopher, Wolff, Stephen K., Chandler, Graham S. and Jayatilaka, Dylan (2008) A definition for the covalent and ionic bond index in a molecule. Theoretical Chemistry Accounts, 119 1-3: 275-290.


Author Gould, Mark D.
Taylor, Christopher
Wolff, Stephen K.
Chandler, Graham S.
Jayatilaka, Dylan
Title A definition for the covalent and ionic bond index in a molecule
Journal name Theoretical Chemistry Accounts   Check publisher's open access policy
ISSN 0040-5744
Publication date 2008-01
Sub-type Article (original research)
DOI 10.1007/s00214-007-0282-x
Volume 119
Issue 1-3
Start page 275
End page 290
Total pages 16
Place of publication Berlin, Germany
Publisher Springer
Language eng
Subject 0307 Theoretical and Computational Chemistry
Abstract Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. The eigenstates of these operators come in pairs, and can be considered as bonding, anti-bonding and lone-pair orbitals. The form of these operators is derived by generalising the rule that the bond order be defined as the net number of bonding electron pairs. The percentage of covalency and ionicity of a chemical bond may be obtained, and bond indices can also be defined between groups of atoms. The calculation of the bond indices depends only on the electron density operator, and certain projection operators used to represent each atom in the molecule. Bond indices are presented for a series of first and second row hydrides and fluorides, hydrocarbons, a metal complex, a Diels–Alder reaction and a dissociative reaction. In general the agreement between the bond indices is in accord with chemical intuition. The bond indices are shown to be stable to basis set expansion.
Keyword Bond index
Bond order
Ionic bond index
Covalent bond index
Roby projection operator
Q-Index Code C1
Q-Index Status Provisional Code

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Mathematics and Physics
 
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