Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds

ANA G. IRIARTE; GUSTAVO A. ARGÜELLO

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

Lugar: Amsterdam; Año: 2010 vol. 978 p. 20 - 25

0022-2860

Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric interactions over the C=O and O-O stretching vibrations were evaluated for all the molecules. The carbonylic stretching mode is mainly affected by the inductive interaction, while the lone pair delocalization LpO -> s*OAC shows a stronger influence on the O-O stretching vibrations. The mesomeric interaction is relevant in determining the planar geometry of the XC(O)O group around the Csp2 atom.