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QTAIM study of the electronic structure and strain energy of fluorine substituted oxiranes and thiiranes by Antonio Vila; Eduardo de la Puente; Ricardo A. Mosquera is a Physics and Astronomy article available to read on EtoBox.

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The reaction energies (RE) for the diagonal, the ultradiagonal, and some homodesmotic processes of oxirane, thiirane, and their fluoro derivatives were computed at the B3LYP/6-311++G(3d2f,3p2d) level. The variations displayed by homodesmotic and diagonal REs along the series of compounds are linearly correlated and can be attributed to the combined effect of bond path distortion and sigma delocalization. In contrast, ultradiagonal REs do not correlate with them. According to our analysis, all these reactions include not only the energy due to ring opening but that corresponding to the stabilization gained by the anomeric segments in the antiperiplanar arrangements displayed only by the products.

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Author

Antonio Vila; Eduardo de la Puente; Ricardo A. Mosquera

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)