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* Corresponding authors
a Instituto de Física, Universidade Federal de Goiás, CP 131, Goiânia GO, Brazil E-mail: tertius
b Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo SP, Brazil
Hydrogen bond interactions in between acetone and also superimportant water are investigated making use of a linked and sequential Monte Carlo/quantum mechanics (S-MC/QM) method. Simulation outcomes show a leading existence of configurations with one hydrogen bond for different supercrucial says, indicating that this particular interactivity plays a vital role on the solvation properties of acetone in supercrucial water. Using QM MP2/aug-cc-pVDZ the calculated average interaction power reveals that the hydrogen-bonded acetone–water complex is energetically even more steady under superimportant problems than ambient problems and its stcapability is little influenced by variations of temperature and/or pressure. All average results reported here are statistically converged.
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Blog post type Paper
Submitted 22 Dec 2009
Accepted 02 Mar 2010
First published 21 Apr 2010
Phys. Chem. Chem. Phys., 2010,12, 6660-6665
Hydrogen bond interactions between acetone and superinstrumental water
T. L. Fonseca, K. Coutinho and S. Canuto, Phys. Chem. Chem. Phys., 2010,12, 6660 DOI: 10.1039/B926527A
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Tertius L. Fonseca
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