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Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation

Authors

  • Pinggui Yi,

    Corresponding author
    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
    • Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Zhengjun Liu,

    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Zhaoxu Wang,

    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Xianyong Yu,

    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Jiming Zhou,

    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Bo Hou,

    1. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China
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  • Qingzhong Li

    1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China
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Abstract

Density functional theory calculations were performed at the B3LYP/6-311++G(d,p) level to systematically explore the geometrical multiplicity and binding strength for the complexes formed by alkaline and alkaline earth metal cations, viz. Li+, Na+, K+, Be2+, Mg2+, and Ca2+ (Mn+, hereinafter), with 2-(3′-hydroxy-2′-pyridyl)benzoxazole. A total of 60 initial structures were designed and optimized, of which 51 optimized structures were found, which could be divided into two different types: monodentate complexes and bidentate complexes. In the cation-heteroatom complex, bidentate binding is generally stronger than monodentate binding, and of which the bidentate binding with five-membered ring structure has the strongest interaction. Energy decomposition revealed that the total binding energies mainly come from electrostatic interaction for alkaline metal ion complexes and orbital interaction energy for alkaline earth metal ion complex. In addition, the electron localization function analysis show that only the Be[BOND]O and Be[BOND]N bond are covalent character, and others are ionic character. © 2012 Wiley Periodicals, Inc.

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