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A B3LYP and QTAIM study of a new proton donor for dihydrogen bonds: the case of the C2H5 +···nBeH2 complexes (n = 1 or 2)

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Abstract

B3LYP/6-311++G(d,p) calculations and molecular integrations from the quantum theory of atoms in molecules (QTAIM) were performed for the purposes of studying a new class of dihydrogen-bonded hyperconjugation complexes formed by C2H5 +···n(BeH2), when n = 1 (bimolecular) or n = 2 (trimolecular). Whether bimolecular or trimolecular, when the hyperconjugation on the ethyl cation (C2H5 +) is taken into account, this enables the earth alkaline hydride, BeH2, to interact efficiently with the nonlocalized hydrogen (H+) of the C2H +5 . In addition to computation of QTAIM topological parameters, analysis of the infrared harmonic spectrum at the B3LYP/6-311++G(d,p) level of theory revealed the existence of red-shifts on BeH2, and this effect is explained by means of the atomic charges derived from the ChelpG approach.

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Acknowledgments

Thanks to CNPq, CAPES, and FAPESQ Brazilian Funding agencies. Moreover, the authors would like to thank Professor R.C.M.U. Araújo for computational support to perform this work.

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Authors and Affiliations

  1. Departamento de Química, Universidade Federal da Paraíba, João Pessoa, PB, 58036-300, Brazil

    B. G. Oliveira & M. L. A. A. Vasconcellos

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  1. B. G. Oliveira
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  2. M. L. A. A. Vasconcellos
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Correspondence to B. G. Oliveira.

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Oliveira, B.G., Vasconcellos, M.L.A.A. A B3LYP and QTAIM study of a new proton donor for dihydrogen bonds: the case of the C2H5 +···nBeH2 complexes (n = 1 or 2). Struct Chem 20, 897–902 (2009). https://doi.org/10.1007/s11224-009-9489-x

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  • DOI: https://doi.org/10.1007/s11224-009-9489-x

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