Evaluation of ab initio methods for the calculation of 13C NMR shifts of metabolites of methabenzthiaruzon

Autor:	E.G. Witte, S. Willbold, Robert J. Meier, Eckhard Koglin
Rok vydání:	2004
Předmět:	Quantum chemical Chemical shift Ab initio Carbon-13 NMR Condensed Matter Physics Biochemistry Adduct chemistry.chemical_compound chemistry Benzothiazole Computational chemistry Molecule Physical and Theoretical Chemistry Benzoic acid
Zdroj:	Journal of Molecular Structure: THEOCHEM. 712:233-237
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2004.10.027
Popis:	We have evaluated quantum chemical methods for the calculation of 13C 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4dab13bf6c98d7cd60e29af3e24e0216 https://doi.org/10.1016/j.theochem.2004.10.027 Zobrazit plný text záznamu Full Text from ScienceDirect