Computational Study of the Halogen Atom−Benzene Complexes
| Autor: | Meng-Lin Tsao, Matthew S. Platz, Christopher M. Hadad |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Bromine
Chemistry Ab initio chemistry.chemical_element General Chemistry Biochemistry Catalysis Molecular electronic transition chemistry.chemical_compound Colloid and Surface Chemistry Ab initio quantum chemistry methods Computational chemistry Halogen Arenium ion Fluorine Physical chemistry Benzene |
| Zdroj: | Journal of the American Chemical Society. 125:8390-8399 |
| ISSN: | 1520-5126 0002-7863 |
| DOI: | 10.1021/ja035095u |
| Popis: | The structures of halogen atom-benzene complexes were investigated by modern DFT and ab initio computational methods. The spectroscopic properties of the complexes are also predicted and are in good agreement with experiment where such data have been reported. The fluorine atom-benzene complex is predicted to be a sigma complex due to the strength of a C-F bond. The chlorine atom-benzene complex is predicted to have an eta(1) pi complex structure, which is only slightly more favorable (1.1 kcal/mol with the BH&HLYP/6-311++G method including the ZPE correction) than a sigma complex but is significantly more stable (4.4 kcal/mol with the BH&HLYP/6-311++G method including the ZPE correction) than the eta(6) pi complex. The bromine and iodine benzene complexes are also predicted to prefer an eta(1) pi complex structure. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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