Is there a favorite isomer for hydrogen-bonded methanol in water?

被引:0
|
作者
Fileti, EE
Coutinho, K
Canuto, S
机构
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
[2] Univ Mogi Das Cruzes, CIIB, BR-08701970 Mogi Das Cruzes, SP, Brazil
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中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Sequential Monte Carlo/quantum-mechanical calculations of the interaction energy of hydrogen-bonded methanol in liquid water give the same result for methanol acting either as the proton donor or the proton acceptor. For the complex-optintized cases, methanol acting as the proton acceptor, CH3HO center dot center dot center dot H2O, is more stable than the proton donor, CH3OH center dot center dot center dot OH2, by similar to 0.5 kcal/mol. In the case of methanol in liquid water, at room temperature, statistically converged results, using counterpoise corrected MP2/aug-cc-pVDZ calculations, lead to the same binding energy in both cases.
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页码:51 / 63
页数:13
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