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  • 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.
    Author: Li Y, Gao H, Zhang J, Li S, Zhou W.
    Journal: Magn Reson Chem; 2012 Jan; 50(1):16-21. PubMed ID: 22271300.
    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.
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