G2(MP2) AND G2(MP2,SVP) CALCULATIONS OF ENTHALPIES OF HYDROGENATION, ISOMERIZATION, AND FORMATION OF C-5 HYDROCARBONS - 2 - SUBSTITUTED CYCLOBUTENES, VINYLCYCLOPROPENE, SPIROPENTANE, AND METHYLTETRAHEDRANE

Authors
ROGERS DW MCLAFFERTY FJ PODOSENIN AV
Citation
Dw. Rogers et al., G2(MP2) AND G2(MP2,SVP) CALCULATIONS OF ENTHALPIES OF HYDROGENATION, ISOMERIZATION, AND FORMATION OF C-5 HYDROCARBONS - 2 - SUBSTITUTED CYCLOBUTENES, VINYLCYCLOPROPENE, SPIROPENTANE, AND METHYLTETRAHEDRANE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(7), 1998, pp. 1209-1213
Citations number
24
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
7
Year of publication
1998
Pages
1209 - 1213
Database
ISI
SICI code
1089-5639(1998)102:7<1209:GAGCOE>2.0.ZU;2-D
Abstract
We report the ab initio G2(MP2) and G2(MP2,SVP) standard enthalpies of hydrogenation and isomerization (Delta(hyd)H and Delta(isom)H) at 298 K of 23 C-5 cyclic hydrocarbons, including methyl- and methylenecyclo butane, spiropentane, and related unsaturated hydrocarbons, as well as methyltetrahedrane, 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 D elta(hyd)H(298) and Delta(isom)H(298) with one experimental enthalpy o f formation (Delta(f)H(298)) in the set yields Delta(f)H(298) of all t he est. In those few instances for which reliable experimental results can be found, agreement between experiment and calculation is within 1 kcal mol(-1).