Hydrogen bond interactions between acetone and supercritical water

被引：19

作者：

Fonseca, Tertius L. ^{[1
]}

Coutinho, Kaline ^{[2
]}

Canuto, Sylvio ^{[2
]}

机构：

[1] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 25期

基金：

巴西圣保罗研究基金会;

关键词：

CARLO-QUANTUM-MECHANICS; SEQUENTIAL MONTE-CARLO; MOLECULAR-DYNAMICS; CHEMICAL-REACTIONS; SIMULATION; SHIFT; SPECTROSCOPY; FORMALDEHYDE; METHODOLOGY;

D O I：

10.1039/b926527a

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：

Hydrogen bond interactions between acetone and supercritical water are investigated using a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach. Simulation results show a dominant presence of con. gurations with one hydrogen bond for different supercritical states, indicating that this specific interaction plays an important role on the solvation properties of acetone in supercritical water. Using QM MP2/aug-cc-pVDZ the calculated average interaction energy reveals that the hydrogen-bonded acetone-water complex is energetically more stable under supercritical conditions than ambient conditions and its stability is little affected by variations of temperature and/or pressure. All average results reported here are statistically converged.

引用

页码：6660 / 6665

页数：6

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