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

Journal of Molecular Structure: THEOCHEM

Volumn 712, Issue 1-3, 2004, Pages 233-237

  Koglin, E ^a   Witte, E G ^a   Willbold, S ^a   Meier, Robert J ^b  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

^b DSM RESEARCH   (Netherlands)

Author keywords

13C; Ab initio; ACD; Aminobenzthiazole; Computational chemistry; GIAO; NMR

Indexed keywords

BENZOIC ACID; BENZOTHIAZOLE DERIVATIVE; METHABENZTHIAZURON;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ANALYSIS; COMPARATIVE STUDY; METABOLITE; NUCLEAR MAGNETIC RESONANCE;

EID: 11144346921     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.027     Document Type: Article

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