'n
C2H5OH
overlapping
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work is dedicated to theoretically investigate the formation process of C2H5OH···nCO2 (n = 1–5) complexes and to shed light on the nature of interactions formed under the variation of CO2 concentration. It is found that CO2 molecules tend to locate around the polarized −OH group to interact with the lone pairs of the O atom. The interaction of ethanol with three CO2 molecules (C2H5OH···3CO2) induces the most stable structure in the sequence considered. The
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✳Answer✳
✳The interaction of ethanol with three CO2 molecules (C2H5O---3CO2) Induces the most stable structure in the sequence considered.✳
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