Studies on the Correlativity of Atom-pair Interaction Energies and Organic IR Spectra

Abstract

Abstract: Aquick,definitive analyzing method of IRspectra is preliminarily studied.We relate the peak position of IR stretching vibration frequencies of the bonds between Cand H,C and C,C and O,C and N with correspondent atom-pair interaction energies computed by MNDO method.Their correlativities are well obtained. The correlative curves and equations are adopted in least square method,and the correspondent correlation coefficients are all higher than 0.97 The correlations quantitatively explain the factors affecting the stretching vibration frequency shifts of C H,C C,C=C,CC,C O,C=O,C=N and C≡N in orgainc molecules,such as unsaturated,induced,medium,ring tension,conjugation.

Key words: MNDO method, Atom-pair interaction energies, IR spectra, Correlativity

TrendMD:

DENG Ke-Jian, SHEN Rui-Man, CUI Bo, TAO Yong. Studies on the Correlativity of Atom-pair Interaction Energies and Organic IR Spectra[J]. Chem. J. Chinese Universities, 1995, 16(8): 1275.

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Studies on the Correlativity of Atom-pair Interaction Energies and Organic IR Spectra

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