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| Home > Publications database > Evaluation of ab initio methods for the calculation of 13C NMR shifts of metabolites of methabenzthiaruzon |
| Journal Article | PreJuSER-43064 |
; ; ;
2004
Elsevier
New York, NY [u.a.]
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Please use a persistent id in citations: doi:10.1016/j.theochem.2004.10.027
Abstract: We have evaluated quantum chemical methods for the calculation of C-13 NMR chemical shifts in 2-aminobenzothiazole (ABT), 2-(methylamino)benzothiazole (MABT) and the reaction product from ABT with benzoic acid, important species in a variety of applications. While using the BLYP DFT method, the GIAO and CSGT methods to compute chemical shifts performed very similar for all three molecules, whereas the LORG methods seem to lead to a discrepancy. PW91 performs similarly, while MP2 leads to unsatisfactory results. The empirical ACD program yields very good absolute values for the NMR shifts compared to the ab initio calculated results, but gives a significant error for one of the carbons in the adduct studied. As a consequence, the well-performing quantum methods are preferred for unambiguous and correct assignment. (C) 2004 Elsevier B.V. All rights reserved.
Keyword(s): J ; NMR (auto) ; C-13 (auto) ; aminobenzthiazole (auto) ; computational chemistry (auto) ; ab initio (auto) ; ACD (auto) ; GIAO (auto)
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