N-cyclohexyl-2-[5-(4-pyridyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-ylsulfanyl] -acetamide dihydrate: Synthesis, experimental, theoretical characterization and biological activities

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 97, Issue , 2012, Pages 923-934

  Orek, Cahit ^a   Koparir, Pelin ^b   Koparir, Metin ^a  

^a FIRAT UNIVERSITY   (Turkey)

^b Forensic Medicine Institute   (Turkey)

Author keywords

Biological effects; DFT; IR spectra; N cyclohexyl 2 5 (4 pyridyl) 4 (p tolyl) 4H 12,4 triazol 3 ylsulfanyl acetamide dihydrate; NMR

Indexed keywords

CHEMICAL SHIFT; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE; UREA;

ANTI-FUNGAL; ANTIOXIDANT ACTIVITIES; B3LYP METHOD; B3LYP/6-31G; BASIS SETS; BIOLOGICAL EFFECTS; DENSITY-FUNCTIONAL METHODS; DFT; DFT CALCULATION; DIHYDRATES; ENERGETIC BEHAVIOR; EXPERIMENTAL VALUES; FRONTIER MOLECULAR ORBITALS; GAUGE-INCLUDING ATOMIC ORBITALS; IR SPECTRUM; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR GEOMETRIES; NMR CHEMICAL SHIFTS; NON-LINEAR OPTICAL PROPERTIES; ONSAGER; OPTIMIZED GEOMETRIES; P-TOLYL; POLARIZABLE CONTINUUM MODEL; SOLVENT MEDIA; TITLE COMPOUNDS;

CRYSTAL STRUCTURE;

EID: 84962382602     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.07.082     Document Type: Article

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