FT-IR, FT-Raman, ab initio and DFT studies, HOMO-LUMO and NBO analysis of 3-amino-5-mercapto-1,2,4-triazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 86, Issue , 2012, Pages 242-251

  Xavier, R John ^a   Gobinath, E ^b  

^a Periyar EVR College Autonomous   (India)

^b Jayaram College of Engineering and Technology   (India)

Author keywords

3 Amino 5 mercapto 1,2,4 triazole; B3LYP; FT IR; FT Raman; HF; Vibrational analysis

Indexed keywords

3-AMINO-5-MERCAPTO-1,2,4-TRIAZOLE; B3LYP; FT-IR; FT-RAMAN; VIBRATIONAL ANALYSIS;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; HAFNIUM; NITROGEN COMPOUNDS; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SPECTRUM ANALYSIS;

VIBRATION ANALYSIS;

3 AMINO 5 MERCAPTO 1,2,4 TRIAZOLE; 3-AMINO-5-MERCAPTO-1,2,4-TRIAZOLE; TRIAZOLE DERIVATIVE;

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

COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; TRIAZOLES; VIBRATION;

EID: 83655163705     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.10.031     Document Type: Article

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