Pyramidalization of a carbonyl C atom in (2S)-N-(selenoacetyl)proline methyl ester
نویسندگان
چکیده
The title compound, C8H13NO2Se, crystallizes as a non-merohedral twin with an approximate 9:1 component ratio with two symmetry-independent mol-ecules in the asymmetric unit. Our density-functional theory (DFT) computations indicate that the carb-oxy C atom is expected to be slightly pyramidal due to an n→ π* inter-action, wherein the lone pair (n) of the Se atom overlap with the anti-bonding orbital (π*) of the carbonyl group. Such pyramidalization is observed in one mol-ecule of the title compound but not the other.
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عنوان ژورنال:
دوره 69 شماره
صفحات -
تاریخ انتشار 2013