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Fragment interaction analysis in the framework of ab initio UHF MO computations:Part II. Conformational preferences in substituted ethyl radicals

Journal of Molecular Structure THEOCHEM
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Abstract The small conformational preference in the radicals YCH 2CH 2, with Y = CH 3, NH 2, OH and F has been rationalized using a quantitative perturbational molecular orbital (PMO) analysis performed in the framework of an ab initio unrestricted Hartree—Fock molecular orbital (UHF MO) treatment. The results show that this problem can be satisfactorily rationalized considering all types of π-interactions, while a description based only on the interactions associated with the singly occupied molecular orbital (SOMO) is incomplete.

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