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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
