DFT, FT-IR and FT-Raman investigations of 1-methyl-2- imidazolecarboxaldehyde

Journal of Molecular Structure

Volumn 1053, Issue , 2013, Pages 27-37

  Polat, Turgay ^a   Yurdakul, Şenay ^b  

^a KASTAMONU UNIVERSITY   (Turkey)

^b GAZI UNIVERSITY   (Turkey)

Author keywords

1 Methyl 2 imidazolecarboxaldehyde; DFT; Hydrogen bonding; SCI PCM; Solvent effect; Vibrational spectra

Indexed keywords

1-METHYL-2-IMIDAZOLECARBOXALDEHYDE; DENSITY FUNCTIONAL THEORY METHODS; DFT; INTERMOLECULAR HYDROGEN BONDING; ISODENSITY POLARIZABLE CONTINUUM MODELS; SCI-PCM; SOLVENT EFFECTS; TOTAL ENERGY DISTRIBUTIONS;

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULES; OPTIMIZATION; ORGANIC SOLVENTS; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

SOLVENTS;

EID: 84884642350     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2013.09.003     Document Type: Article

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