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Xueying Zhang, Xiaoyan Li, Yanli Zeng, Lingpeng Meng and Shijun Zheng A comparative study of some lithium and hydrogen-bonded complexes: Ab initio and QTAIM studies International Journal of Quantum Chemistry 114

Article first published online: 5 NOV 2013 | DOI: 10.1002/qua.24577

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Lithium is a small, monovalent, electropositive element with a single electron in an sorbital. As the closest congener to hydrogen, lithium can form weak interactions with electronegative proton acceptors analogous to the hydrogen bond. Common features and differences between properties of the lithium and hydrogen bond are investigated by first principles using the interactions of cyanide with lithium and hydrogen halides as a model system.

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