On Chemical Bonding Between Helium and Oxygen

Grochala, W.

Artykuł - szczegóły

Tytuł artykułu

On Chemical Bonding Between Helium and Oxygen

Autorzy

Grochala W.

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

A brief analysis of the He-O chemical bond, present in cationic (HeO+ź) and a few hypothetical anionic species (XHeO-, X = F, Cl), is performed at various levels of theory. We are also able to propose two candidates for the first metastable neutral molecule which contains helium chemically bound to oxygen: (HeO)(CsF) and (HeO)(NMe4F).

Słowa kluczowe

helium density functional theory noble gases post Hartree-Fock methods

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2009

Tom

Vol. 83, nr 1

Strony

87--122

Opis fizyczny

Bibliogr. 55 poz., rys.

Twórcy

autor

Grochala W.

The Faculty of Chemistry, The University of Warsaw, Pasteur 1, 02-093 Warsaw, Poland, wg22@cornell.edu

Bibliografia

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32. Lundell J. and Grochala W., manuscript in preparation (2008). The results were obtained in Apr 2007.
33. The results were obtained in Feb 2008.
34. We notice that at least three neutral systems containing He have been observed and/or proposed up to now: OBeHe, SBeHe and H3BOBeHe. However, in all these systems He serves as a hard Lewis base to-wards a rather naked metal cation, Be2+, and the nature of this donor/acceptor bond in these species is very different from those which are discussed in this work (triplet state is not limiting their stability).Cf (a) Koch W, Collins J.R. and Frenking G., Chem. Phys. Lett., 132, 330 (1986); (b) Borocci S., Bronzolino N. and Grandinetti F., Chem. Phys. Lett., 384,25 (2004); (c) Borocci S., Bronzolino N. and Grandinetti R, Chem. Phys. Lett., 406, 179 (2005). The largest predicted Edis is 0.26 eV.
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44. Hypothetical species related to [HeO.. .NHtF] are of importance since they offer a theoretical possibility of blocking the molecule's most important dissociation channel (via the F...He...O bending mode). This is because the F~ anion is no longer 'naked' in these molecules but has one proton firmly attached to it. In consequence, insertion of O into the H-F bond should not be easy (with respect to formation of the 'naked' OF- anion as in the case of [F~...HeO]) and the kinetics of decomposition of [HeO.. .NRiFl-like species is thought to be slowed down. Deuteration is another common trick which is worth considering.
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Bibliografia

Identyfikator YADDA

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