Topomerization of 2-Halo-[9] Annulen Anion at the DFT Level |
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| Authors: | SATTAR Arshadi AHMADREZA Bekhradnia |
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| Affiliation: | 1. Department of Chemistry, Payame Noor University, Tehran, Iran
2. Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran |
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| Abstract: | Topomerization of [9] annulen anion(1)and its 2-fluoro-,2-chloro-and 2-bromo-derivatives(2,3 and 4,respectively)are studied at the HF/6-31G* and B3LYP/6-311++G** levels of theory.The relative ease of topomerization is dependent on the charge distribution and planarity of the ground state and the transition state of 9-membered rings as well as the size and electronegativity of halogen substituent.Consequently,the endo-2-halo-[9] annulen anion topomers become unstable and easily convert to related exo-topomer... |
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| Keywords: | topomerization substiuent effects 2-halo-[9] annulen anion DFT |
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