Vibrational study of fluorobenzene and its solvation with methanol via polarized Raman measurements and quantum chemical calculations

Vibrational Spectroscopy

Volumn 56, Issue 1, 2011, Pages 26-33

  Singh, Shweta ^a   Singh, Dheeraj K ^a   Srivastava, Sunil K ^a   Asthana, B P ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Binary mixture (C6H5F + CH 3OH); DFT calculations; Hydrogen bonding; Polarized Raman study; Potential energy distribution (PED)

Indexed keywords

B3LYP METHOD; BASIS SETS; BLUE SHIFT; DENSITY FUNCTIONAL THEORY CALCULATIONS; DEPOLARIZATION RATIO; DFT CALCULATION; EXPERIMENTAL DATA; FLUOROBENZENE; GASPHASE; GROUND STATE GEOMETRY; HYDROGEN BONDINGS; HYDROGEN-BONDED COMPLEXES; INTERMOLECULAR INTERACTIONS; MOLE FRACTION; NORMAL MODES; PEAK POSITION; POLARIZABLE CONTINUUM MODEL; POLARIZED RAMAN; POTENTIAL ENERGY DISTRIBUTION; POTENTIAL ENERGY DISTRIBUTION (PED); QUANTUM CHEMICAL CALCULATIONS; RAMAN SPECTRA; SOLVENT EFFECTS; SPECTRAL FEATURE; VIBRATIONAL ASSIGNMENT; VIBRATIONAL BANDS; VIBRATIONAL STUDY;

CHARGE TRANSFER; COMPLEXATION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DEPOLARIZATION; ELECTRIC POWER DISTRIBUTION; HYDROGEN; HYDROGEN BONDS; ION BEAMS; ION EXCHANGE; METHANOL; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY; SOLVATION;

BINARY MIXTURES;

EID: 79954456936     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2010.08.011     Document Type: Article

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