FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 82, Issue 1, 2011, Pages 169-180

  Nagabalasubramanian, P B ^a   Karabacak, Mehmet ^b   Periandy, S ^c  

^a PRIST UNIVERSITY   (India)

^b AFYON KOCATEPE UNIVERSITY   (Turkey)

^c Tagore Arts College   (India)

Author keywords

1 Naphthaleneacetic acid methyl ester; FT IR; FT Raman; HF and B3LYP; HOMO LUMO

Indexed keywords

AB INITIO AND DFT; ABSORPTION WAVELENGTHS; ATOMIC CHARGE; BASIS SETS; CHARGE TRANSFER INTERACTION; CORRELATION EQUATION; ELECTRONIC ABSORPTION SPECTRA; ELECTRONIC TRANSITION; ENTHALPY CHANGE; FRONTIER ORBITAL ENERGIES; FT-IR; FT-RAMAN; FTIR AND FT-RAMAN SPECTRA; GASPHASE; HOMO-LUMO; LUMO ENERGY; METHYL ESTERS; MOLECULAR GEOMETRIES; NORMAL MODES; OSCILLATOR STRENGTHS; QUADRATIC FORMULA; QUANTUM MECHANICAL; RAMAN INTENSITIES; THEORETICAL CALCULATIONS; TOTAL ENERGY DISTRIBUTIONS; UV-VIS SPECTRAL ANALYSIS; VIBRATIONAL ASSIGNMENT; WAVE NUMBERS;

CARBON DIOXIDE; CHARGE TRANSFER; CHLORINE COMPOUNDS; ESTERIFICATION; ESTERS; GASES; ISOMERS; ORGANIC SOLVENTS; QUANTUM THEORY; RAMAN SCATTERING; SPECTRUM ANALYSIS; SULFUR COMPOUNDS;

CALCULATIONS;

1 NAPHTHYLACETIC ACID; 1-NAPHTHALENEACETIC ACID; ARYLACETIC ACID DERIVATIVE; CARBON; ESTER; HYDROGEN; OXYGEN; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; METHODOLOGY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

CARBON; CHEMISTRY; ESTERS; HYDROGEN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NAPHTHALENEACETIC ACIDS; OXYGEN; QUANTUM THEORY; SOLVENTS; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 80052801333     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.07.029     Document Type: Article

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