Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 851, Issue 1-3, Pages 335-341Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2007.11.031
Keywords
hydrolysis; carbapenem; B3LYP
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The hydrolysis of a model carbapenem, 1-aza-bicyclo[3,2, 1]hept-2-ent-7-one, has been investigated using density functional theory method at both B3LYP/6-31G(d) and B3LYP/6-311+G(d,p) level. The geometries, energies and frequencies of all the stationary points were calculated in detail. Different possible reaction mechanisms have been proposed. The outcomes show that both in the non-assisted mechanism and the water-assisted mechanism, the concerted pathway a is preferred. However, the energy barrier of water-assisted mechanism is much lower than that of non-assisted mechanism. (C) 2007 Elsevier B.V. All rights reserved.
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