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Pinggui Yi, Zhengjun Liu, Zhaoxu Wang, Xianyong Yu, Jiming Zhou, Bo Hou and Qingzhong Li Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation International Journal of Quantum Chemistry 113

Article first published online: 20 JUL 2012 | DOI: 10.1002/qua.24286

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To understand the role of metal cations in the structures of 2-(3′-hydroxy-2′-pyridyl)benzoxazole at the atomic and electronic levels, different ions, for example, Li+, Na+, K+, Be2+, Mg2+, Ca2+ have been investigated in the present article. The multiplicity of the binding between the M n+ and HPyBO, the most stable geometries of the metal complexes, and their binding strength and nature, are obtained using density functional theory.

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