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| Home > Publications database > Evaluation of ab initio methods for the calculation of 13C NMR shifts of metabolites of methabenzthiaruzon > print |
| 001 | 43064 | ||
| 005 | 20180210125929.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.theochem.2004.10.027 |
| 024 | 7 | _ | |2 WOS |a WOS:000226393300029 |
| 037 | _ | _ | |a PreJuSER-43064 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Physical |
| 100 | 1 | _ | |a Koglin, E. |b 0 |u FZJ |0 P:(DE-Juel1)VDB793 |
| 245 | _ | _ | |a Evaluation of ab initio methods for the calculation of 13C NMR shifts of metabolites of methabenzthiaruzon |
| 260 | _ | _ | |a New York, NY [u.a.] |b Elsevier |c 2004 |
| 300 | _ | _ | |a |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Journal of Molecular Structure - Theochem |x 0166-1280 |0 13145 |y 1 |v 712 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a Chemie und Dynamik der Geo-Biosphäre |c U01 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a NMR |
| 653 | 2 | 0 | |2 Author |a C-13 |
| 653 | 2 | 0 | |2 Author |a aminobenzthiazole |
| 653 | 2 | 0 | |2 Author |a computational chemistry |
| 653 | 2 | 0 | |2 Author |a ab initio |
| 653 | 2 | 0 | |2 Author |a ACD |
| 653 | 2 | 0 | |2 Author |a GIAO |
| 700 | 1 | _ | |a Witte, E. G. |b 1 |u FZJ |0 P:(DE-Juel1)VDB2348 |
| 700 | 1 | _ | |a Willbold, S. |b 2 |u FZJ |0 P:(DE-Juel1)133857 |
| 700 | 1 | _ | |a Meier, R. J. |b 3 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1016/j.theochem.2004.10.027 |g Vol. 712 |q 712 |0 PERI:(DE-600)1491514-5 |t Journal of molecular structure / Theochem |v 712 |y 2004 |x 0166-1280 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.theochem.2004.10.027 |
| 909 | C | O | |o oai:juser.fz-juelich.de:43064 |p VDB |
| 913 | 1 | _ | |k U01 |v Chemie und Dynamik der Geo-Biosphäre |l Chemie und Dynamik der Geo-Biosphäre |b Environment (Umwelt) |0 G:(DE-Juel1)FUEK257 |x 0 |
| 914 | 1 | _ | |y 2004 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ZCH |l Zentralabteilung für Chemische Analysen |g ZCH |0 I:(DE-Juel1)ZCH-20090406 |x 0 |
| 920 | 1 | _ | |k ICG-IV |l Agrosphäre |d 31.12.2006 |g ICG |0 I:(DE-Juel1)VDB50 |x 1 |
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| 980 | _ | _ | |a I:(DE-Juel1)ZEA-3-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)ZEA-3-20090406 |
| 981 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| 981 | _ | _ | |a I:(DE-Juel1)ZCH-20090406 |
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