1. Rydberg-Valence Interactions in Monoolefins: Dispersing Electronic Properties in 1,1′-Bicyclohexylidene
- Author
-
Leonardus W. Jenneskens, Wybren Jan Buma, Leonard P. Schmal, Joop H. van Lenthe, and Rolf Arjan Rijkenberg
- Subjects
Electron transfer ,Valence (chemistry) ,Computational chemistry ,Ab initio quantum chemistry methods ,Chemistry ,Electronic structure ,Physical and Theoretical Chemistry ,Electron spectroscopy ,Atomic and Molecular Physics, and Optics ,Photoinduced electron transfer ,Molecular electronic transition ,Natural bond orbital - Abstract
Functionalized oligo(cyclohexylidene)s form an attractive class of molecular building blocks for the development of organic materials for (opto)electronic applications because of their longrange electron transfer properties over several molecular units. 3] The compounds are built from 1,4-linked cyclohexylidene units bridging an electron donating and accepting moiety via an alternating ± ± orbital topology. The photoinduced electron transfer process in oligo(cyclohexylidene)s in relation to their orbital topology has been the subject of various studies. 4±6] He photoelectron spectroscopy (PES), ab initio calculations, and natural bond orbital (NBO) analysis on the basic unit of this class of compounds, 1,1 -bicyclohexylidene (BCH), 7] and of its end-functionalized derivatives have shown that throughobservation that the mixed endo/exohedral addition patterns lead to energetically favorable products.
- Published
- 2002
- Full Text
- View/download PDF