Jemmis, Eluvathingal D and Pathak, Biswarup and Anoop, Anakuthil (2005) Condensed Two- and Three-Dimensional Aromatic Systems: A Theoretical Study on the Relative Stabilities of Isomers of $CB_1_9H_1_6^+, B_2_0H_1_5Cl, and B_2_0H_1_4Cl_2$ and Comparison to $B_1_2H_1_0Cl_2^2^- , C_6H_4C_l_2, C_1_0H_7Cl, and C_1_0H_6Cl_2$. In: Inorganic Chemistry, 44 (20). pp. 7184-7188.
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DFT studies (B3LYP/6-31G*) on mono- and dichloro derivatives of benzene, naphthalene, $B_1_2H_1_2^2^-$, four-atom-sharing condensed systems $B_2_0H_1_6$, and monocarborane isomers of $B_2_0H_1_6$ are used to compare the variation of relative stability and aromaticity between condensed aromatics. The trends in the variation of the relative energies and aromaticity in these two- and three-dimensional systems are similar. Aromaticity, estimated by NICS values, does not change considerably with condensation or substitution. The minor variation in the relative energies of the isomers of chloro derivatives is explained by the topological charge stabilization rule of Gimarc. The compatibility of the cap and ring orbitals decides the relative stability of $CB_1_9H_1_6^+$.
| Item Type: | Journal Article |
|---|---|
| Publication: | Inorganic Chemistry |
| Publisher: | American Chemical Society |
| Additional Information: | The copyright for this article belongs to American Chemical Society. |
| Department/Centre: | Division of Chemical Sciences > Inorganic & Physical Chemistry |
| Date Deposited: | 08 Nov 2005 |
| Last Modified: | 27 Aug 2008 11:32 |
| URI: | http://eprints.iisc.ac.in/id/eprint/3955 |
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