Ab-Initio Calculations and Ideal Gas Thermodynamic Functions of Cyclopentadiene and Cyclopentadiene Derivatives

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Abstract
Structures, frequencies and energies, ideal gas thermodynamic properties and values, have been calculated for cyclopentadiene, cyclopentadienols, and a number of radicals derived from them. The necessary molecular information for these calculaions was found by ab-initio molecular orbital calculations. The gometries, vibrational frequencies and moments of inertia of 8 species are reported. In order to estimate the accuracy of the computations the molecular parameters were compared with known values reported in the literature whenever those were available.

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