Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li+ and Mg2+ binding to (CH)6−m−nNmPn
作者： Bhaskar Sharma , Deivasigamani Umadevi , G. Narahari Sastry
DOI: 10.1039/C2CP41834G
关键词: Counterpoise 、 Interaction energy 、 Crystallography 、 Ab initio 、 Binding energy 、 Metal binding 、 Computational chemistry 、 Metal ions in aqueous solution 、 Regioselectivity 、 Decomposition analysis 、 Chemistry
摘要: High level ab initio and hybrid DFT methods have been employed to investigate the interactions of metal ions (Li+ Mg2+) with N P substituted six membered heteroaromatics (CH)6−m−nNmPn. The binding energy (BE) has computed at CCSD(T)/cc-pVTZ//MP2/cc-pVTZ counterpoise correction. In present study we systematically examined preferential modes heteroaromatics. N-Substituted show a strong preference for cation–σ mode whereas P-substituted prefer cation–π ions. Energy decomposition analysis (EDA) using DFT-SAPT scheme carried out analyse contribution various components BE. results illustrate that complexes, induction term is more in case there competition between electrostatic terms interaction energy.
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