Electron states of benzene–Br2 donor–acceptor complex: HeI photoelectron spectroscopy and ab initio molecular orbital study
| Autor: | S. P. Ananthavel, M. S. Hegde |
|---|---|
| Rok vydání: | 1996 |
| Předmět: |
Chemistry
General Physics and Astronomy Molecular orbital diagram Molecular orbital theory Pi bond Photochemistry Antibonding molecular orbital Crystallography Non-bonding orbital Physics::Atomic and Molecular Clusters Molecular orbital Valence bond theory Astrophysics::Earth and Planetary Astrophysics Physics::Chemical Physics Physical and Theoretical Chemistry Natural bond orbital |
| Zdroj: | The Journal of Chemical Physics. 105:4395-4396 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.472258 |
| Popis: | HeI photoelectron spectrum of weakly bonded π‐donor complex of benzene with Br2 is obtained. Benzene orbitals are shifted to higher binding energy by 0.25 eV and the bromine orbitals to lower binding energy by about 0.5 eV due to the complex formation. Ab initio molecular orbital calculations predicted a weak π→σ* complex between benzene and bromine having a C6v symmetry. The charge transfer is from the benzene π cloud to the bromine orbital. The magnitude of charge transfer computed from natural bond orbital analysis is 0.002. |
| Databáze: | OpenAIRE |
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