Abstract
The interaction of hydrogen sulfide (H2S) with F, Cl, Br, and OH is investigated using ab initio methods to identify the two-center three-electron hemibond responsible for their complexation. The binding energies are found to be stronger than those in the analogous water complexes, but follow the same trend of increasing strength: F > Cl > Br > OH. The radicals are located nearly perpendicular to the H2S plane forming an angle of about 90˚. Analysis of molecular orbitals and natural bond orbitals are carried out to understand the energetics, structures, and bonding characteristics of these hemibonded complexes.
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Dedicated to Professor Guosen Yan and published as part of the special collection of articles celebrating his 85th birthday.
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© 2015 Springer-Verlag Berlin Heidelberg
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Alday, B., Johnson, R., Li, J., Guo, H. (2015). Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH). In: Guo, H., **e, D., Yang, W. (eds) Guosen Yan. Highlights in Theoretical Chemistry, vol 8. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-47845-5_20
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DOI: https://doi.org/10.1007/978-3-662-47845-5_20
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-47844-8
Online ISBN: 978-3-662-47845-5
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