Theoretical Prediction of a Facile Diels−Alder Reaction on the Si(100)-2×1 Surface

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Geometry optimization and frequency calculations on the [4 + 2] addition product of 2,3-dimethylbutadiene were done with the B3LYP functional and 6-31G* basis. This is a slightly smaller basis than the 6-31G** basis used in the reported results for cyclohexadiene, but the predicted structure and binding energy of the cyclohexadiene adduct are negligibly different with the two bases. As is typical of ab initio frequency calculations, there is a systematic error in the calculated frequencies which can be corrected by scaling. Using a scaling factor of 0.94 for all C−H stretch modes, we predict peaks at the following 10 frequencies (in cm-1):  2846, 2847, 2850, 2854, 2885 (×2), 2916 (×2), 2958, 2976.

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