Metal ion binding with dehydroannulenes - Plausible two-dimensional molecular sieves

Journal of Chemical Sciences

G Narahari Sastry1¹  Y Soujanya¹  B Sateesh¹ 

[1] Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500 007$$

关键词: Alkali metals;    dehydroannulenes;    binding energy;    penetration barrier.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Theoretical investigations have been carried out at B3LYP/6-311++G∗∗ level of theory to study the binding interaction of various metal ions, Li+, Na+ and K+ with dehydroannulene systems. The present study reveals that alkali metal ions bind strongly to dehydroannulenes and the passage through the central cavity is controlled by the size of metal ion and dimension of dehydroannulene cavity.

【 授权许可】

Unknown