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

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 73, Issue 1, 2009, Pages 212-217

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

^a SAKARYA UNIVERSITY   (Turkey)

^b FIRAT UNIVERSITY   (Turkey)

^c ONDOKUZ MAYIS UNIVERSITY   (Turkey)

Author keywords

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

Indexed keywords

3-(2-HYDROXYPHENYL)-4-PHENYL-1H-1,2,4-TRIAZOLE-5-(4H)-THIONE; 13C NMR; 1H; DFT; GIAO; HF; IR SPECTRA; STRUCTURE ELUCIDATION; VIBRATIONAL ASSIGNMENT;

CHEMICAL SHIFT; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

3 (2 HYDROXYPHENYL) 4 PHENYL 1H 1,2,4 TRIAZOLE 5 (4H) THIONE; 3-(2-HYDROXYPHENYL)-4-PHENYL-1H-1,2,4-TRIAZOLE-5-(4H)-THIONE; THIAZOLE DERIVATIVE; THIOKETONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THERMODYNAMICS; THIAZOLES; THIONES; VIBRATION;

EID: 63149085567     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.01.020     Document Type: Article

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