A (CH)12 HYDROCARBON OF TD SYMMETRY

We show by ab initio calculations at the 6-31G* SCF level that the (CH)12 hydrocarbon 1 is kinetically stable in Td symmetry. The calculated vibrational frequencies of 1 and of cubane, which serves as a model, are given. The lowest frequency of 1, 375 cm-1, is found for a t-11 mode. Structures of C3v symmetry such as the triene 2 can be reached by t2 distortions; however, the lowest frequency t2 fundamental of 1 is calculated to be 500 cm-1. © 1990, American Chemical Society. All rights reserved.