Quantum mechanical study of the structure and spectroscopic, first order hyperpolarizability, Fukui function, NBO, normal coordinate analysis of Phenyl-N-(4-Methyl Phenyl) Nitrone

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 112, Issue , 2013, Pages 62-77

  Sheela, N R ^a,b   Sampathkrishnan, S ^a   Thirumalai Kumar, M ^a   Muthu, S ^a  

^a SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^b BHARATHIAR UNIVERSITY   (India)

Author keywords

DFT; FT IR; FT Raman; Fukui function NBO

Indexed keywords

AROMATIC POLYMERS; CHARGE TRANSFER; CHEMICAL ANALYSIS; CHEMICAL BONDS; COMPUTATION THEORY; GROUND STATE; MOLECULAR VIBRATIONS; MOLECULES; QUANTUM THEORY; SPECTRUM ANALYSIS; VIBRATIONS (MECHANICAL);

FIRST-ORDER HYPERPOLARIZABILITY; FT-RAMAN; FUKUI FUNCTIONS; HARMONIC VIBRATIONAL FREQUENCIES; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL ANALYSIS; NORMAL COORDINATE ANALYSIS; SCALED QUANTUM MECHANICAL FORCE FIELDS;

SPECTROSCOPIC ANALYSIS;

EID: 84877094766     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.04.007     Document Type: Article

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