N—O键解离焓的密度泛函理论研究

doi:10.3866/PKU.WHXB20100931

Abstract

Abstract:

A number of density functional theory (DFT) methods were compared for the calculation of N—O bond dissociation enthalpies (BDEs) with the experimental values on the basis of the high-precision calculation methods G3 and G3B3. We found that the B3P86 method gave the lowest root of mean square error of 6.36 kJ·mol^-1 for calculating N—O BDE of 15 molecules and the correlation coefficient between the theoretical and experimental values was 0.991. We, therefore, used this method to calculate the N—O BDEs of non-aromatic and aromatic compounds. Using natural bond orbital analysis, quantitative relationships between some N—O BDEs and the corresponding N—O bond lengths, atomic charges, bond orders were determined. In addition, we predicted the N—O BDEs of several typical heterocyclic aromatic compounds using the B3P86 method.

Key words: Density functional theory, Bond dissociation enthalpy, Natural bond orbital analysis, N—O bond

MSC2000:

O641

ZHENG Wen-Rui, XU Jing-Li, XIONG Rui. Density Functional Theory Study on N—O Bond Dissociation Enthalpies[J].Acta Phys. -Chim. Sin., 2010, 26(09): 2535-2542.

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Density Functional Theory Study on N—O Bond Dissociation Enthalpies

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