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University of Illinois Urbana-Champaign
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Discovery of dative bonding of beryllium fluoride anion by photoelectron velocity map imaging spectroscopy
Theis, Mallory
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https://hdl.handle.net/2142/100716
Description
Title
Discovery of dative bonding of beryllium fluoride anion by photoelectron velocity map imaging spectroscopy
Author(s)
Theis, Mallory
Contributor(s)
Heaven, Michael
Jean, Pearl
Issue Date
2018-06-22
Keyword(s)
Metal containing
Date of Ingest
2018-08-17T16:09:35Z
2018-12-12T22:37:59Z
Abstract
Beryllium can exhibit unusually strong attractive interactions under conditions where it is nominally a closed-shell atom. Two prominent examples are the Be2 dimer and the He-BeO complex. Most recently, we examined the bonding of a similarly interesting molecule, the closed-shell Be-F− anion. This molecule preserves the closed-shell character of the atoms as the electron affinity of F is high (328.16 kJ mol−1 ) while that of Be is negative. Photoelectron velocity map imaging spectroscopy, in conjunction with coupled cluster electronic structure calculations, were used to determine the vibrational frequency for BeF− and the electron affinity of BeF (approximately 8700 cm−1 ). The latter has been used to determine a lower bound of 28480 cm−1 (343 kJ mol−1 ) for the bond energy of BeF−. The electronic structure calculations yielded predictions that were in good agreement with the observed data. A natural bond orbital analysis shows that BeF− is primarily bound by a dative interaction.
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