New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol
نویسندگان
چکیده
منابع مشابه
Calculated Infrared Spectra of Hydrogen-Bonded Methanol–Water, Water–Methanol, and Methanol–Methanol Complexes
Ab initio calculations at the B3LYP/aug-cc-pVDZ, B3PW91/aug-ccpVDZ, MP2/aug-cc-pVDZ, B3LYP/6-311 G(2d,2p), B3PW91/6-311 G(2d,2p), and MP2/6-311 G(2d,2p) levels are performed for the IR spectra of isolated water and methanol molecules and hydrogen-bonded water–methanol, methanol–water, and methanol–methanol complexes. Frequency shifts and changes in intensities are obtained for the proton donor ...
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ژورنال
عنوان ژورنال: Computational and Theoretical Chemistry
سال: 2013
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2013.06.043