A quantum chemical study on the stability of [3n]-allenophanes (n=2–4)

Abstract

The stability of n-membered cyclic [3_n]-allenophanes (n=2–4) is investigated by means of density functional and ab initio calculations. We report relative energies of various isomers of these species, constructing homodesmotic reactions such as to provide a means for the comparison of different oligomers in terms of ring strain. Vibrational frequencies are analysed to characterize the stationary points of the potential surfaces and to answer the question whether the isomers can be distinguished ia infrared spectroscopy.