The effect of the odd electron on the IR characteristics (frequency and intensity) of fulvene radical anion. Theoretical study.

Abstract

The IR characteristics (frequency and intensity) of fulvene and its radical anion have been predicted by method based on MINDO/3-FORCES calculation. The changes in the ir characteristics accompanying the conversion of the neutral fulvene into the corresponding fulvene radical anion have been estimated. The calculation predicts, in most significant changes, a decrease in ir frequency of stretching and deformation vibrations in fulvene radical anion and an increase in the corresponding ir intensities. The change is more pronounced in the case of methylene wagging vibration. The calculated decrease in frequency of this mode is 455 cm-1 and the corresponding increase in the ir intensity is about 13.4 times.