In search of OH-π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach

Journal of Molecular Structure

Volumn 1026, Issue , 2012, Pages 78-87

  Watts, Heath D ^a   Archibald, Douglas D ^a   Mohamed, Mohamed Naseer Ali ^a   Kubicki, James D ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Density functional theory; Hydrogen bonds; Infrared spectroscopy; Intermolecular interactions; OH interactions; Vibrational frequencies

Indexed keywords

1-METHYLIMIDAZOLE; AB INITIO MP2; ATR FTIR; ATR-FT-IR SPECTROSCOPY; B3LYP/6-311++G; COMPUTATIONAL QUANTUM CHEMISTRY; DENSITY FUNCTIONAL THEORY METHODS; H-BONDS; INTERMOLECULAR INTERACTIONS;

CALCULATIONS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDRATION; HYDROGEN BONDS; INFRARED SPECTROSCOPY; QUANTUM CHEMISTRY; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 84867287319     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.05.028     Document Type: Article

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