Charge-Shift (CS) Bonds have been defined as bonds that are neither ionic nor covalent.  The majority of the bonding energy in  CS bonds come from ionic-covalent resonance mixing.  Hetero- and homonuclear combinations of -H, -CH3, -NH2, -OH and -F were studied to analyze the CS character of of the bonds.  Substituent effects were studied by observing changes in CS character after the addition of -H, -CH3, -NH2, -OH and -F in non-bonding regions.  The geometries all of molecules were optimized at the B3LYP/6-31G(d,p) level using Gaussian 03.  Breathing Orbital Valance Bond (BOVB)calculations were then carried out at the B3LYP/6-31G(d,p) optimized geometries in order to determine CS character.  It was observed that the resonance energy (RE) of each bond is contributed to by three components: one part found by analyzing homonuclear bonds, one part due to the electrostatic interactions between the centers of the bond, and a third that was attributed to the added electrostatic interaction that arise when a substituent is added to one of the bond centers.

Study of charge-shift bonding using valance bond theory

243rd National Meeting (2012)

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