The Effect of Hydration on the Cation-Ï€ Interaction Between Benzene and Various Cations

Journal of Chemical Sciences

N SATHYAMURTHY1 2¹  VIKASH DHINDHWAL¹ 

[1] Department of Chemistry, Indian Institute of Science Education and Research Mohali, SAS Nagar Manauli, Punjab 140 306, India$$

关键词: Cation-Ï€ interaction;    Ï€-thickness;    non-covalent interaction;    hydration;    alkali and alkaline earth metal cations;    benzene.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The effect of hydration on cation-π interaction in Mq+ BmWn (B = benzene; W = water; Mq+ =Na⁺, K⁺, Mg²⁺, Ca²⁺, Al³⁺, 0 ≤ n,m ≤ 4, 1≤ m + n ≤ 4) complexes has been investigated using ab initio quantum chemical methods. Interaction energy values computed at the MP2 level of theory using the 6-31G(d,p) basis set reveal a qualitative trend in the relative affinity of different cations for benzene and water in these complexes. The π–cloud thickness values for benzene have also been estimated for these systems.

【 授权许可】

Unknown