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Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring

AuthorsAlkorta, Ibon ; Martín-Fernández, C.; Montero-Campillo, M. Merced; Elguero, José
Issue Date2018
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 122: 1472- 1478 (2018)
AbstractThe ability of Be as a hydrogen bond acceptor has been explored by studying the potential complexes between this molecule and a set of hydrogen bond donors (HF, HCl, HNC, HCN, HO, and HCCH). The electronic structure calculations for these complexes were carried out at the MP2 and CCSD(T) computational levels together with an extensive NBO, ELF, AIM, and electrostatic potential characterization of the isolated Be system. In all the complexes, the Be-Be σ bond acts as electron donor, with binding energies between 19 and 6 kJ mol. A comparison with the analogous cyclopropane:HX complexes shows similar binding energies and contributions of the DFT-SAPT energetic terms. A blue-shift of the harmonic frequencies of Be is observed upon complexation.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpca.7b11952
Identifiersdoi: 10.1021/acs.jpca.7b11952
issn: 1089-5639
e-issn: 1520-5215
Appears in Collections:(IQM) Artículos
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