✦ LIBER ✦

Cation-π interactions of curved polycyclic systems: M+ (M=Li and Na) ion complexation with buckybowls

✍ Scribed by U.Deva Priyakumar; G.Narahari Sastry

Book ID: 104254126
Publisher: Elsevier Science
Year: 2003
Tongue: French
Weight: 218 KB
Volume: 44
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(03)01512-0

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✦ Synopsis

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.

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