The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital+molecular orbital) methods

The IMOMO (integrated molecular orbital+molecular orbital) method was used to accurately calculate and compare with the experiment for the single-bond C–H and C–C bond dissociation energies of a series of hydrocarbons, R1−R2→R1+R2, where R1 is H or CH3, while the largest R2 considered is 1,1-diphenylethyl, C(C6H5)2(CH3). While the geometries and zero point vibrational energies were obtained at the hybrid density function (B3LYP/6-31G) level for the real system, a small system, H–CH3 or CH3–CH3, was used as the “model” in the IMOMO energy calculation, for which a high level method is used. Of a large number of IMOMO combinations tested, the combination of the modified Gaussian-2 method (G2MSr) with the restricted open-shell second-order Moller–Plesset perturbation method (ROMP2), the IMOMO(G2MSr:ROMP2/6-31G(d)) method, yields the best results, and can be used for bond dissociation energy predictions of very large molecules. Finally, the IMOMO(G2MSr:ROMP2/6-31G(d)) method was used to predict the C–H bond di...

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