Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 74, Issue 2, 2009, Pages 312-323

  Sebastian, S ^a   Sundaraganesan, N ^a   Manoharan, S ^a  

^a ANNAMALAI UNIVERSITY   (India)

Author keywords

DFT; Ferulic acid; HOMO; Hydrogen bond and PES scan; LUMO; Vibrational spectra

Indexed keywords

AB INITIO; BASIS SETS; CALCULATED VALUES; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL STUDY; DFT; DFT CALCULATION; FERULIC ACID; FERULIC ACIDS; FIRST HYPERPOLARIZABILITIES; FIRST-ORDER; FTIR AND FT-RAMAN SPECTRA; GEOMETRICAL PARAMETERS; GEOMETRICAL STRUCTURE; HOMO; INFRARED AND RAMAN SPECTRA; LUMO; LUMO ENERGY; MOLECULAR HYPERPOLARIZABILITIES; NONLINEAR OPTICAL; OSCILLATOR STRENGTHS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM-MECHANICAL CALCULATION; SINGLE CRYSTAL XRD; SOLID-PHASE; SPECTRAL DATA; SPECTROSCOPIC STUDIES; THEORETICAL CALCULATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VIBRATIONAL WAVENUMBERS; ZERO VALUES;

ACIDS; BINDING SITES; CHARGE TRANSFER; ELECTRIC DIPOLE MOMENTS; HYDROGEN; HYDROGEN BONDS; INFRARED SPECTROSCOPY; ION EXCHANGE; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SINGLE CRYSTALS; SPECTROSCOPIC ANALYSIS; SULFUR COMPOUNDS; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

COUMARIC ACID; FERULIC ACID;

ARTICLE; CHEMICAL STRUCTURE; HYDROGEN BOND; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY;

COUMARIC ACIDS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 69249229795     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.06.011     Document Type: Article

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