Quantum Chemical Calculations on Binding Energy of Alkyl Substituted Crown Ethers with Sr2+

Miao Li Hao; Ying Ming Li; Ying Zhang; Xiao Rong Lan; Yu Lei Guan; Bo Lun Yang

doi:10.4028/www.scientific.net/AMM.448-453.139

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 448-453Quantum Chemical Calculations on Binding Energy of...

Quantum Chemical Calculations on Binding Energy of Alkyl Substituted Crown Ethers with Sr²⁺

Abstract:

Structures of Dibenzo-18-crown-6(DB18C6), Di-methyl-dibenzo-18-crown-6(DMB18C6), Di-tert-butyl-dibenzo-18-crown-6(DTBB18C6), Di-tert-amyl-dibenzo-18-crown-6(DTAB1C6) and their complexes with strontium ion were optimized based upon DFT at B3LYP using 3-21G basis. The binding energy of crown ethers with Sr²⁺ was calculated according to the energy of optimal structures. The complex strength increased gradually from DB18C6 to DTAB18C6, which could be related to the changes of cavity size of crown ethers and electron density on the crown rings. Addition and extension of alkyl groups on DB18C6 could enhance the combination between crown and Sr²⁺.

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Applied Mechanics and Materials (Volumes 448-453)

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139-144

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.448-453.139

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Online since:

October 2013

Authors:

Miao Li Hao, Ying Ming Li, Ying Zhang, Xiao Rong Lan, Yu Lei Guan, Bo Lun Yang*

Keywords:

Alkyl Group, DFT, Dibenzo-18-Crown-6, Sr²⁺

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