Quantum chemical and dynamical approaches to intra and intermolecular kinetics: The CnH2nO (n = 1, 2, 3) molecules

Abstract

AbstractAn account is given of isomerization and decomposition paths in the title molecules, as obtained by characterizing stable isomers and transition states using quantum chemistry and reaction rate theories. For n = 1 (formaldehyde) intrinsic reaction paths are calculated to provide rates for decomposition mechanisms dominated by quantum mechanical tunneling. The n = 2 closed shell isomers are acetaldehyde, ethylene oxide, and vinyl alcohol, which interconvert and decompose through alternative paths. For n = 3, the very large number of isomers are characterized using an efficient automatic search algorithm recently made available by Ohno and Maeda. Interconversion paths are also found, including those involving chiral change mechanisms for propylene oxide. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010