Ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization

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J. Phys. Chem. A 1997, 101, 4776-4780

Ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Cyclic C5 Hydrocarbons Donald W. Rogers,* Frank J. McLafferty, and Andrew V. Podosenin Chemistry Department, The Brooklyn Center, Long Island UniVersity, Brooklyn, New York 11201 ReceiVed: January 17, 1997X; In Final Form: April 23, 1997

We have obtained ∆fH298 for 11 C5 cyclic hydrocarbons by calculating ∆hydH298 and ∆isomH298 Via the G2(MP2) and G2(MP2,SVP) ab initio methods, taking ∆fH298(cyclopentene) as a known reference point. The arithmetic mean deviation between G2(MP2) calculated ∆fH298 and experimental ∆fH298 values is