Priyakumar, U. Deva ; Sastry, G. Narahari (2003) Cation-π interactions of curved polycyclic systems: M+ (M=Li and Na) ion complexation with buckybowls Tetrahedron Letters, 44 (32). pp. 6043-6046. ISSN 0040-4039
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0040-4039(03)01512-0
Abstract
B3LYP/6-311+G** calculations on alkali metal ion (Li+ and Na+) complexation with corannulene and sumanene indicate stronger binding compared to [5]-radialene or benzene. The dependence of binding to the convex and concave site is marginal, albeit the preference was consistent for convex binding in the range of 1–4 kcal/mol. The bowl-to-bowl inversion barriers are only marginally affected, below 2 kcal/mol, by metal ion complexation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 106631 |
| Deposited On: | 28 Jul 2017 09:38 |
| Last Modified: | 28 Jul 2017 09:38 |
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