Research Article

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

  1. Yubo Li,
  2. Haixiang Gao,
  3. Jiaheng Zhang,
  4. Songqing Li,
  5. Wenfeng Zhou*

Article first published online: 23 JAN 2012

DOI: 10.1002/mrc.2840

Issue

Magnetic Resonance in Chemistry

Magnetic Resonance in Chemistry

Volume 50, Issue 1, pages 16–21, January 2012

Additional Information

How to Cite

Li, Y., Gao, H., Zhang, J., Li, S. and Zhou, W. (2012), Comparison of GIAO and CSGT for calculating 13C and 15N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds. Magn. Reson. Chem., 50: 16–21. doi: 10.1002/mrc.2840

Author Information

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

*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

Publication History

  1. Issue published online: 6 MAR 2012
  2. Article first published online: 23 JAN 2012
  3. Manuscript Revised: 20 SEP 2011
  4. Manuscript Accepted: 20 SEP 2011
  5. Manuscript Received: 21 JUL 2011

Funded by

  • Ministry of Science and Technology, China. Grant Number: 2009CB118801
  • Chinese Universities Scientific Fund. Grant Number: 2011JS035

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Keywords:

  • GIAO;
  • CSGT;
  • 13C and 15N NMR;
  • tetrazoles

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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