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Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation

  • Article
  • Physical Chemistry
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Chinese Science Bulletin

Abstract

Nonclassical single electron hydrogen, sodium and lithium bonds (SEHBs, SENaBs and SELiBs) between single electron acceptors X–A (A=H, Na, Li; X=CN, HCC, HO, NC, CF3) and neutral radicals BY2 (Y=H, OH, CH3) and have been systematically investigated by high level theoretical methods, such as second-order Møller-Plesset perturbation theory (MP2), spin-component-scaled Møller-Plesset theory (SCS-MP2), the coupled cluster method with perturbative triples (CCSD(T)), and the correlation consistent composite approach (ccCA). Binding energies have been corrected for zero-point vibrational effects and (when applicable) basis set superposition error. The quantum theory of atoms in molecules (AIM) and natural bond orbital (NBO) analyses were also employed to qualitatively characterize the single electron bond interactions. The stabilization energy was partitioned via the localized molecular orbital energy decomposition analysis (LMO-EDA) method, and both electrostatic and exchange interactions were seen to be major driving forces for the complex stabilization. Interestingly, the sum of the energy contributors of exchange (E EX), repulsion (E REP), polarization (E POL), dispersion (E DIS) is close to zero and the changes in the interaction energy follow the trend of the electrostatic energy (E ES). We observe several linear relationships among the optimized intermolecular parameters and the interaction energies of the various complexes.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (20973204, 21173273, J1103305), QingLan Talent Engineering Funds of Tianshui Normal University and the Foundation of Key Laboratory for New Molecule Design and Function of Gansu Universities. We thank the Gansu Computing Center and the University of Memphis High Performance Computing Facility for generous computer time. We would also like to thank Prof. Peifeng Su for some instructive suggestions.

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Authors and Affiliations

  1. Key Laboratory for New Molecule Design and Function of Gansu Universities, College of Life Science and Chemistry, Tianshui Normal University, Tianshui, 741001, China

    Zhifeng Li & Xiaoping Yang

  2. Department of Chemistry, The University of Memphis, Memphis, TN, 38152-3550, USA

    Nathan J. DeYonker

  3. School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou, 510275, China

    Xianyan Xu & Cunyuan Zhao

  4. Department of Chemistry, State Key Laboratory of Synthetic Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China

    Zhen Guo

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  1. Zhifeng Li
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  2. Xiaoping Yang
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  3. Nathan J. DeYonker
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  4. Xianyan Xu
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  5. Zhen Guo
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  6. Cunyuan Zhao
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Correspondence to Zhifeng Li or Nathan J. DeYonker.

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Li, Z., Yang, X., DeYonker, N.J. et al. Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation. Chin. Sci. Bull. 59, 2597–2607 (2014). https://doi.org/10.1007/s11434-014-0361-z

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  • DOI: https://doi.org/10.1007/s11434-014-0361-z

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