|
|||||
|
|
Quantum-chemical analysis of the propeller-shaped molecule [4,4,4]-propellahexaene. A study in heavy-atom tunneling |
|
| Authors: | Francesco Zerbetto Marek Z Zgierski |
| Institution: | Division of Chemistry, National Research Council of Canada, Ottawa, Ontario, Canada K1A OR6 Division of Chemistry, National Research Council of Canada, Ottawa, Ontario, Canada K1A OR6 Dipartimento di Chimica, Universitá di Perugia, Perugia, Italy |
| Abstract: | AM1, CNDO/S + CIS and QCFF/PI quantum-chemical calculations of the electronic states and nuclear configuration of the newly synthesized molecule 4,4,4 ]-propellahexaene are presented. The height and shape of the energy barrier between the two enantiomeric D3 configurations in the S0 state are calculated together with the tunneling rate constants for different vibrational levels of the pitch-reversing mode. These results are compared with Eckart barrier type calculations. The Franck-Condon activity of the A1 modes in the S0 → S1 transition is evaluated for the propeller configuration and a predicted isomer. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |