Experimental and theoretical investigation of the molecular and electronic structure of 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine

Journal of Molecular Modeling

Volumn 15, Issue 12, 2009, Pages 1435-1445

  Özdemir, Namik ^a   Dinçer, Muharrem ^a   Çukurovali, Alaaddin ^b   Büyükgüngör, Orhan ^a  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b FIRAT UNIVERSITY   (Turkey)

Author keywords

Ab initio calculation; AM1 semi empirical method; B3LYP; Conformational analysis; Hartree fock; NMR spectroscopy; Vibrational assignment; X ray structure determination

Indexed keywords

2 AMINOTHIAZOLE DERIVATIVE; 5 (4 AMINOPHENYL) 4 (3 METHYL 3 PHENYLCYCLOBUTYL)THIAZOL 2 AMINE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; GAUGE INCLUDING ATOMIC ORBITAL; GEOMETRY; HYDROGEN BOND; INFRARED RADIATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

AMINES; CRYSTALLOGRAPHY, X-RAY; CYCLOBUTANES; ELECTRONS; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SURFACE PROPERTIES; THERMODYNAMICS; THIAZOLES; VIBRATION;

EID: 70350379380     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0509-y     Document Type: Article

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