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G2 ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of C(3) Cyclic and Acyclic Ketones and Alcohols.
Rogers DW, McLafferty FJ, Podosenin AV. Rogers DW, et al. J Org Chem. 1998 Oct 16;63(21):7319-7321. doi: 10.1021/jo980820i. J Org Chem. 1998. PMID: 11672378
Delta(hyd)H(298) and Delta(isom)H(298) are found from the differences in total energy (E(0)) of the participants in the hydrogenation and isomerization reactions. Combination of calculated Delta(hyd)H(298) and Delta(isom)H(298) with one e …
Delta(hyd)H(298) and Delta(isom)H(298) are found from the differences in total energy (E(0)) of the participants in the …