Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations

Journal of Molecular Modeling

Volumn 14, Issue 9, 2008, Pages 823-832

  Dinçer, Muharrem ^a   Avci, Davut ^b   Şekerci, Mehmet ^c   Atalay, Yusuf ^b  

^a Ondokuz May's University   (Turkey)

^b SAKARYA UNIVERSITY   (Turkey)

^c FIRAT UNIVERSITY   (Turkey)

Author keywords

5 (2 Hydroxyphenyl) 4 (p tolyl) 2,4 dihydro 1,2,4 triazole 3 thione; 13C NMR; 1H; DFT; GIAO; HF; IR spectra; Structure elucidation; Vibrational assignment

Indexed keywords

1,2,4 TRIAZOLE DERIVATIVE; 5 (2 HYDROXYPHENYL) 4 (4 TOLYL) 2,4 DIHYDRO 1,2,4 TRIAZOLE 3 THIONE;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDROGEN BOND; INFRARED SPECTROSCOPY; INTERMETHOD COMPARISON; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; THERMODYNAMICS; VIBRATION; X RAY DIFFRACTION;

HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; THERMODYNAMICS; THIONES; TRIAZOLES; VIBRATION; X-RAY DIFFRACTION;

EID: 48449089913     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0324-x     Document Type: Article

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