Exploring the size dependence of cyclic and acyclic π-systems on cation-π binding

MP2(FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and octatetraene) and cyclic (benzene, naphthalene, anthracene, phenanthrene and naphthacene) unsaturated hydrocarbons. The interaction energy is fo...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2008-01, Vol.10 (4), p.582-590
Main Authors: VIJAY, Dolly, NARAHARI SASTRY, G
Format: Article
Language:English
Subjects:
Cations
Chemistry
Computer Simulation
Exact sciences and technology
General and physical chemistry
Hydrocarbons, Acyclic - chemistry
Hydrocarbons, Aromatic - chemistry
Lithium - chemistry
Magnesium - chemistry
Metals - chemistry
Models, Chemical
Models, Molecular
Thermodynamics
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Summary:MP2(FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and octatetraene) and cyclic (benzene, naphthalene, anthracene, phenanthrene and naphthacene) unsaturated hydrocarbons. The interaction energy is found to increase systematically as the size of the pi-system increases. The higher interaction energy is in good correlation with the extent of charge transfer. The increase in the interaction energy is more dramatic in the case of acyclic systems. The computations reveal that larger pi-systems tend to have higher complexation energy with the metal ions, which will have important implications in our understanding of the structural and functional aspects of metal binding.
ISSN:1463-9076
1463-9084
DOI:10.1039/b713703f