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Citation: Deng Ke-Jian, Shen Rui-Man, Han Shi-Gang. The Description of the Bonding Situation in MNDO Method[J]. Acta Physico-Chimica Sinica, ;1993, 9(05): 663-667. doi: 10.3866/PKU.WHXB19930517 shu

The Description of the Bonding Situation in MNDO Method

1.
Department of Chemistry, South-central Institute for Nationalities, Wuhan 430074; Department of Chemical Technology, Xi'an Jiaotong University, Xi'an 710049

Received Date: 25 January 1992
Available Online: 15 October 1993

It has been proposed that in LCAO-MO theory the contribution of the interaction between atom A and B to the total molecular energy, E_(AB), may be considered as a measure of the bonding situation. E_(AB) is known as atom-pair interaction energy. In this paper, the proposition is examined by MNDO calculation. The E_(AB) value of bonding atoms is negative (E_(AB)<-0.10 eV) and of non-bonding atoms is positive or small negative (about E_(AB)>-0.10 eV). When there is single, double, or triple bond between atoms of the second period, the value of E_(AB) is about -15, -25, -35 eV respectively. For the bond between hydrogen and second period atom E_(AB) is about -13 eV. The bond strength in organic molecules, the acid catalyzed dehydration of alcohol, the conjugation system and the freqency displacement of carbonyl group can be explained by the value of E_(AB). Correlations are obtained by comparing E_(CH) for C—H bond in many simple organic molecules with their isolated streching vibrational freqencies, ν_(CH), dissociation energies D°_(298), and in situ bond energes, E_b.
- Bond strength; Atom-pair interaction energy
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