Hydrogen Bonding Interaction and Structural Change in Some Aliphatic Alcohol-Water Complexes: A Quantum Mechanical MP4 Study
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چکیده
منابع مشابه
Relative strength of hydrogen bond interaction in alcohol–water complexes
Hydrogen binding energies are calculated for the different isomers of 1:1 complexes of methanol, ethanol and water using ab initio methods from MP2 to CCSD(T). Zero-point energy vibration and counterpoise corrections are considered and electron correlation effects are analyzed. In methanol–water and ethanol–water the most stable heterodimer is the one where the water plays the role of proton do...
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ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2020
ISSN: 0975-427X,0970-7077
DOI: 10.14233/ajchem.2020.22637