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Enhancement of Iodine–Hydride Interaction by Substitution and Cooperative Effects in NCX–NCI–HMY Complexes

Authors

  • Dr. Qing-Zhong Li,

    Corresponding author
    1. The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
    • The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
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  • Prof. Liang Sun,

    1. The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
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  • Xiao-Feng Liu,

    1. The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
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  • Dr. Wen-Zuo Li,

    1. The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
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  • Dr. Jian-Bo Cheng,

    1. The Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, Yantai University, Yantai 264005 (P.R. China)
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  • Dr. Yan-Li Zeng

    1. Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016 (P.R. China)
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  • X=H, Cl, Br, I, Li; M=Be and Mg; Y=H, Li, Na

Abstract

The NCX-NCI-HMY (X=H, Cl, Br, I, Li; M=Be, Mg; Y=H, Li, Na) trimers are investigated to find ways to enhance the iodine–hydride interaction. The interaction energy in the NCI–HMH dimer is −2.87 and −5.87 kcal mol−1 for M=Be and Mg, respectively. When the free H atom in the NCI–HMH dimer is replaced with an alkali atom, the interaction energy is enhanced greatly. When NCX is added into this dimer, the interaction energy of the iodine–hydride interaction is increased by 9–45 % and its increased percentage follows the order X=Cl<Br<H<I<Li and M=Be<Mg. The combination of the alkali substitution and the cooperativity results in a more prominent enhancing effect. The largest interaction energy is found for the NCLi–NCI–HMgLi trimer (−7.03 kcal mol−1). The influence of the I⋅⋅⋅H interaction on the X⋅⋅⋅N interaction is also studied in the trimers. Both types of interactions are analyzed with NBO, AIM, and MEP. The interaction energy in the trimer is also unveiled by a many-body analysis.

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