A study of dihydrogen bond interactions through three-centre bond and group indices |
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Authors: | Fernando C. Rangel Adão L.B. Montel K.C. Mundim |
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Affiliation: | 1. Instituto de Química, Universidade de Brasília , Campus Darcy Ribeiro, 70919-970, Brasília, DF, Brazil rangelfc@unb.br;3. Instituto de Química, Universidade de Brasília , Campus Darcy Ribeiro, 70919-970, Brasília, DF, Brazil |
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Abstract: | We report here an investigation into the correlation between dihydrogen bond energies, three-centre bond indices and group indices in some dihydrogen-bonded dimers. This kind of bond is generated by interaction between proton-donator and proton-acceptor groups, XHσ+…H′σ ? M, where X is a more electronegative atom and M a less electronegative atom than hydrogen. The different electronegativities of the X atoms, as well the M atoms, would affect the correlations between Hσ+…H′σ ? distances and bond energies of these systems. In this work it will be shown that three-centre bond indices and group indices exhibit a better correlation with bond energies when compared to Hσ+…H′σ ? distances for this kind of system. |
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Keywords: | three-centre bond indices group indices dihydrogen bond energy |
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