The electronic structure of complexes of the benzyl anion and ion pairs with styrene

The absorption spectra of the benzyl anion in the free state and in an ion pair have been calculated, and likewise those of complexes of styrene with the benzyl anion and ion pairs. There is satisfactory agreement between the calculated and the experimental spectra of the contact ion pairs. The low frequency absorption bands (24,000 and 21,000 cm−1) in the spectra of poly-α-methylstyryl lithium (sodium) in the presence of a monomer have been assigned to electronic charge-transfer transitions for complexes of monomer with contact ion pairs and with ion pairs separated by monomer, respectively. A new type of ion pair absorbing in the IR portion of the spectrum has been “revealed” theoretically.