Comparison of GIAO and CSGT for calculating 13C and 15N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds

Authors

  • Yubo Li,

    1. Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China
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  • Haixiang Gao,

    1. Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China
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  • Jiaheng Zhang,

    1. Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China
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  • Songqing Li,

    1. Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China
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  • Wenfeng Zhou

    Corresponding author
    • Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, China
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Wenfeng Zhou, Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193, China. E-mail: zhouwenfeng@cau.edu.cn

Abstract

The comparison of the gauge-including atomic orbital (GIAO) and the continuous set of gauge transformation methods for calculating nuclear magnetic chemical shifts (CSs) mainly at density functional levels of theory are presented. Isotropic 13 C and 15 N magnetic CS for 14 compounds of tetrazoles are reported. Compared with establishing a convenient and consistent protocol to be employed for confirming the experimental 13 C and 15 N NMR spectra of tetrazole compounds, different combinations of functionals and basis sets were considered. The most reliable results were obtained at GIAO/B3LYP/aug-cc-pVDZ with integral equation formulation for the polarizable continuum model (PCM), which has the smallest root mean square errors and can be used to calculate 13 C and 15 N NMR CS with a very high accuracy for tetrazoles. These results show that the accurately calculated 15N NMR CS of tetrazoles could be used for the evaluation of the intrinsic relationship between structure and explosive properties. Copyright © 2012 John Wiley & Sons, Ltd.

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