Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 96, Issue , 2012, Pages 207-220

  Ramalingam, S ^a   Karabacak, M ^b   Periandy, S ^c   Puviarasan, N ^d   Tanuja, D ^e  

^a A V C COLLEGE AUTONOMOUS   (India)

^b AFYON KOCATEPE UNIVERSITY   (Turkey)

^c Tagore Arts College   (India)

^d MINISTRY OF EARTH SCIENCES   (India)

^e Kanchi Mamunivar Centre for Post Graduate Studies   (India)

Author keywords

Chemical shifts; Cyclohexanone oxime; First order hyperpolarizability; Frontier molecular orbital energies; Vibrational sequence pattern

Indexed keywords

ABSORPTION WAVELENGTHS; ATOMIC ORBITAL; BASIS SETS; COMPUTATIONAL CALCULATIONS; CYCLOHEXANONE OXIME; CYCLOHEXANONES; DENSITY FUNCTIONALS; FRONTIER MOLECULAR ORBITALS; GASPHASE; GAUSSIANS; HF AND DFT; HYBRID COMPUTATIONAL; HYPER-POLARIZABILITY; LUMO ENERGY; MOLECULAR ELECTROSTATIC POTENTIALS; MULLIKEN CHARGES; NLO PROPERTIES; NMR CHEMICAL SHIFTS; SCALE FACTOR; SCALED QUANTUM MECHANICS; TITLE COMPOUNDS; TOTAL ENERGY DISTRIBUTIONS; UV- AND; VIBRATIONAL MODES; VIBRATIONAL PROBLEMS; VIBRATIONAL SEQUENCES;

CHARGE TRANSFER; CHEMICAL SHIFT; ELECTRONIC PROPERTIES; MOLECULAR ORBITALS; MOLECULES; QUANTUM THEORY;

SPECTROSCOPIC ANALYSIS;

CYCLOHEXANONE DERIVATIVE; CYCLOHEXANONE OXIME;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; INFRARED SPECTROSCOPY; NORMAL DISTRIBUTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; STATIC ELECTRICITY; SURFACE PROPERTY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

ABSORPTION; COMPUTER SIMULATION; CYCLOHEXANONES; ELECTRONS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; STATIC ELECTRICITY; SURFACE PROPERTIES; THERMODYNAMICS; VIBRATION;

EID: 84865410884     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.03.090     Document Type: Article

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