FT-Raman, FT-IR spectral and DFT studies on (E)-1-4- nitrobenzylidenethiocarbonohydrazide

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 87, Issue , 2012, Pages 86-95

  Thanikachalam, V ^a   Periyanayagasamy, V ^b   Jayabharathi, J ^a   Manikandan, G ^a   Saleem, H ^a   Subashchandrabose, S ^a   Erdogdu, Y ^c  

^a ANNAMALAI UNIVERSITY   (India)

^b St Joseph s College of Arts and Science (Autonomous)   (India)

^c AHI EVRAN UNIVERSITY   (Turkey)

Author keywords

(E) 1 4 Nitrobenzylidenethiocarbonohydrazide; Density functional theory; Dipole moment; First hyperpolarizability; Hatree Fock

Indexed keywords

(E)-1-4-NITROBENZYLIDENETHIOCARBONOHYDRAZIDE; AB INITIO AND DFT; BASIS SETS; DENSITY FUNCTIONALS; DFT STUDY; ELECTRICAL DIPOLES; FIRST HYPERPOLARIZABILITIES; FT-RAMAN; GEOMETRICAL PARAMETERS; HATREE FOCK; HF AND DFT; HOMO-LUMO ENERGIES; NATURAL BONDING ORBITALS; NONLINEAR OPTICAL; OPTIMIZED PARAMETER; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; ROTATIONAL CONSTANTS; TOTAL ENERGY; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL WAVENUMBERS; XRD;

CALCULATIONS; OPTIMIZATION; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

(E) 1 4 NITROBENZYLIDENETHIOCARBONOHYDRAZIDE; (E)-1-4-NITROBENZYLIDENETHIOCARBONOHYDRAZIDE; HYDRAZINE DERIVATIVE; NITROBENZENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

HYDRAZINES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROBENZENES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 84855338787     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.11.013     Document Type: Article

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