Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2′,4′-difluoroacetophenone by HF and DFT calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 110, Issue , 2013, Pages 269-284

  Parimala, K ^a   Balachandran, V ^b  

^a Mookambigai College of Engineering   (India)

^b A A Government Arts College   (India)

Author keywords

2 ,4 Difluoroacetophenone; FT IR; FT Raman; NBO; PED

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); FRONTIER MOLECULAR ORBITALS; FT-IR; FT-RAMAN; FTIR AND FT-RAMAN SPECTRA; NBO; PED; POTENTIAL ENERGY DISTRIBUTION;

DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; RAMAN SPECTROSCOPY; SPECTRUM ANALYSIS; THERMODYNAMIC PROPERTIES;

STRUCTURAL OPTIMIZATION;

ACETOPHENONE; ACETOPHENONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HALOGENATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS;

ACETOPHENONES; HALOGENATION; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 84875931850     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.03.058     Document Type: Article

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