Theoretical study of spectroscopic properties of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene

✍ Scribed by V. Galasso

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 541 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:4<587::aid-qua7>3.0.co;2-u

✦ Synopsis

The outer-valence ionization potentials, low-lying electronically excited states, and ' J ( c C ) nuclear spin-spin coupling constants of bicyclobutane, tricyclopentane, tricyclohexane, and octabisvalene have been investigated at the ab initio level by using the outer-valence Green function (OVGF), random-phase approximation (RFA), and equations-of-motions (EOM) approaches, which incorporate the main dynamical correlation effects. A comprehensive theoretical prediction of these spectroscopic observables is presented, which shows several interesting aspects stemming from the unique electronic structure of the bridge bond. 0 1996 John Wiley & Sons, Inc.

Computational Details

Spectroscopic properties -are very sensitive to alteration in the electronic structures of these molecules. Here, we present a systematic predic-The vertical ionization potentials (IPS) were calculated at the ab initio level according to Ceder-