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Computation of the heats of formation of cyclopropane and cyclobutane derivatives using density functional theory methods

1997; Elsevier BV; Volume: 391; Issue: 1-2 Linguagem: Inglês

10.1016/s0166-1280(96)04792-6

1872-7999

Branko S. Jursic,

Chemical Reaction Mechanisms

A systematic study of the heats of formation (HOF) for cyclopropane and cyclobutane derivatives was performed using Density Functional Theory (DFT) methods. Five groups of computational methods were employed: hybrid, exchange functionals only, Becke's 88, Xα, and Slater's exchange functional based DFT methods. The isodesmic approach to compute the energy of a bond separation reaction was applied. In all calculations, the 6-31G(d,p) Gaussian-type basis set was used. The computed HOFs were compared with experimental data and the DFT methods most appropriate for these types of calculations are proposed.