Radicals as hydrogen bond donors and acceptors

Interdisciplinary Sciences, Computational Life Sciences
Erin R Johnson, Gino A Dilabio

Abstract

High-level quantum chemical techniques were used to study the hydrogen bonding interactions in dimers of simple hydrogen bond donors and acceptors. The dimers studied were formed from combinations of CH(4), NH(3), OH(2) with each other and with the *CH(3), *NH(2), and *OH radicals. It was found that complexes in which a radical serves as a hydrogen bond donor, i.e. *AH(x)-BH(y), are more strongly bound than dimers in which the hydrogen bond donor is the analogous parent molecule, i.e. AH(x+1)-BH(y). Complexes in which a radical serves as a hydrogen bond acceptor, i.e. BH(y) (-) *AH(x), are more weakly bound than dimers in which the hydrogen bond acceptor is the analogous parent molecule, i.e. BH(y)-AH(x+1). The differences in these binding properties are attributable to the facts that, in radicals, the A-H bonds are more polar and the A atoms have less negative partial charges than in molecules. Detailed analyses of spin densities revealed that spin delocalization from a radical to a molecule is negligible. Therefore, spin delocalization plays no role in the binding within the complexes studied in this work. Density functional theory methods were also used to calculate the binding energies of the complexes. It was found that th...Continue Reading

References

Sep 15, 1985·Physical Review. B, Condensed Matter·L J Sham, M Schlüter
Jul 3, 2003·Journal of the American Chemical Society·Marco LucariniMaurizio Guerra
May 5, 2005·Journal of the American Chemical Society·Gino A DiLabio, K U Ingold
Apr 21, 2007·Journal of the American Chemical Society·Gino A DiLabio, Erin R Johnson
May 26, 2007·The Journal of Chemical Physics·Aron J CohenWeitao Yang
May 1, 2006·Journal of Chemical Theory and Computation·Qin Wu, Troy Van Voorhis

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Citations

Nov 14, 2013·BioMed Research International·V A ChistyakovA V Soldatov
May 23, 2015·Journal of Biosocial Science·Eva B BodzsarC G Nicholas Mascie-Taylor
May 14, 2021·Chemical Communications : Chem Comm·Milan PramanikPrasenjit Mal
Mar 18, 2020·Journal of the American Chemical Society·Casey B RoosRobert R Knowles
Jan 18, 2014·The Journal of Physical Chemistry. a·Ibon AlkortaMohammad Solimannejad
Aug 12, 2014·Journal of Chemical Theory and Computation·E FabianoF Della Sala

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