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The hydroxyacetone (CH 3 COCH 2 (OH)) torsional potential and isomerization: A theoretical study
Author(s) -
Jalbout Abraham F.,
ContrerasTorres Flavio F.,
Adamowicz L.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21415
Subject(s) - isomerization , chemistry , conformational isomerism , ab initio , computational chemistry , coupled cluster , potential energy , ab initio quantum chemistry methods , potential energy surface , rotation (mathematics) , quantum chemistry , internal rotation , work (physics) , quantum , quantum chemical , atomic physics , molecule , thermodynamics , physics , quantum mechanics , organic chemistry , supramolecular chemistry , mechanical engineering , engineering , catalysis , geometry , mathematics
Abstract In this work we explore the torsional potentials for hydroxyacetone using second order Møller‐Plesset (MP2) and coupled‐cluster (CCSD(T)) ab initio theoretical methods. We have calculated these potential energy surfaces as a function of single OH rotation, and simultaneous OH and methyl rotation. The results indicate that the low energy isomers coupled to the reduced barrier to methyl rotation can lead to several rotamers for this species to form. The values are compared to experimental quantities and implications for astrobiological research are also addressed. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008