Theoretical studies of the singlet and triplet potential energy surfaces of cyclobutanediyl
Abstrak
AbstractCyclobutanediyl (2) has been studied in both its singlet and triplet states by ab initio electronic structure theory. The triplet, which is the ground state of the molecule, exists in both C2h and C2v forms which interconvert via a Cs transition state. For the singlet, only a C2h form is found. It passes, via a Cs transition state, onto the C2v surface on which bicyclobutane (3) is the only minimum. The ring‐flipping (inversion) process in 3 includes the singlet biradical as an intermediate, and involves a novel, non‐least motion path similar to one previously proposed by Gassman. Semiclassical periodic orbit theory indicates that the various minima on both the singlet and triplet surfaces can interconvert via quantum mechanical tunneling.
Penulis (2)
Julianto Pranata
Dennis A. Dougherty
Akses Cepat
- Tahun Terbit
- 1989
- Bahasa
- en
- Total Sitasi
- 14×
- Sumber Database
- CrossRef
- DOI
- 10.1002/poc.610020208
- Akses
- Open Access ✓