title: Comparison of GIAO and CSGT for calculating (13) C and (15) N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds.
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 (15) N NMR CS of tetrazoles could be used for the evaluation of the intrinsic relationship between structure and explosive properties.
authors.affiliation: Group of Pesticide Residue and Environmental Toxicology, Department of Applied Chemistry, College of Science, China Agricultural University, Beijing, 100193, China.
authors.forename: Yubo
authors.initials: Y
authors.lastname: Li
authors.forename: Haixiang
authors.initials: H
authors.lastname: Gao
authors.forename: Jiaheng
authors.initials: J
authors.lastname: Zhang
authors.forename: Songqing
authors.initials: S
authors.lastname: Li
authors.forename: Wenfeng
authors.initials: W
authors.lastname: Zhou
mesh_terms: D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D015394:Molecular Structure; D009587:Nitrogen Isotopes; D011789:Quantum Theory; D012015:Reference Standards; D013777:Tetrazoles / Q000737:chemistry*
chemical_list: C574349:5-nitrotetrazole; D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D013777:Tetrazoles; C001573:5-amino-1H-tetrazole