Citation: ZHENG Wen-Rui, XU Jing-Li, XIONG Rui. Density Functional Theory Study on N—O Bond Dissociation Enthalpies[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2535-2542. doi: 10.3866/PKU.WHXB20100931 shu

Density Functional Theory Study on N—O Bond Dissociation Enthalpies

1.
College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, P. R. China

Received Date: 4 May 2010
Available Online: 22 July 2010
Fund Project: 上海优青科研基金(B-8500-08-0110) (B-8500-08-0110)校启基金(08-22) (08-22)创新项目基金(cx0904009)资助项目 (cx0904009)

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.
- Density functional theory,
- Bond dissociation enthalpy,
- Natural bond orbital analysis,
- N—O bond
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