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

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date

Abstract

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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