Binding and selectivity of phenazino-18-crown-6-ether with alkali, alkaline earth and toxic metal species: A DFT study

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• 作者：Nasarul Islam ; Swapandeep Singh Chimni ; ¹ ; ^{sschimni.chem@gndu.ac.in} ; ^{sschimni@yahoo.com}
• 关键词：Phenazino-18-crown-6-ether ; Electron affinity ; Perturbation energy ; Macrocyclic ligand ; Dipole moment
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：781-790
• 全文大小：1574 K
• 卷排序：1130

文摘

DFT calculations at 6-311G++ (d, p)/LANL2DZ level were carried on phenazino-18-crown-6-ether with metal ions. P18C6-1a ligand with metal cations were found to be more stable than those with P18C6-1b. In alkali and alkaline earth metals ions Be2+ displays highest binding energy with P18C6-1a. P18C6-Cr6+ metal complexes acquire envelop like geometry with maximum stability. Ag displays higher binding energies value both in neutral as well as monocation state than Hg.