A quantum chemical study of tricyclo[3.2.0.0(1,3)]heptane: a new hypothetical molecule with unusual spatial structure. Similarities and differences with syn- and anti-tricyclo[3.2.0.0(2,4)] heptanes

摘要

HF and MP2 calculations with the 6-31G** and 6-311G** basis sets for the titled molecules and those at MP2/cc-pVTZ level for the hypothetical tricyclo[3.2.0.0(1,3)]heptane indicate that the latter molecule should have a carbon atom with highly unusual configuration strongly departing from the tetrahedral one. Both analysis of vibrational frequencies of this molecules and comparison of its energy with those of known isomeric syn- and anti-tricyclo[3.2.0.0(2,4)]heptanes as well as the DFF analysis of its plausible decomposition routes performed at the DFT level indicate that it could be a plausible synthetic target. (C) 2003 Published by Elsevier Science Ltd. [References: 18]