Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH and OOH-

Authors

M. Solimannejad
Steve Scheiner, utah state universityFollow

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

9-29-2006

Publisher

Elsevier

Volume

429

Issue

1-3

First Page

38

Last Page

42

Abstract

Ab initio calculations analyze the interaction between dimethyl ether and hydroperoxy radical, and closed-shell analogues HOOH and OOH⁻. The two minima on each surface contain more than one H-bond. The more strongly bound structure contains a OH⋯O bond, along with blue-shifting CH⋯O; the other minimum contains exclusively CH⋯O. The strongest complex occurs with the anionic OOH⁻, followed by OOH and then HOOH. Alterations of the covalent bond lengths, vibrational frequency shifts and electronic charge shifts are associated with strengths of individual H-bonds. The data help explain how the H-bonds are affected by the open-shell character of the OOH radical.

Recommended Citation

Solimannejad, M. and Scheiner, Steve, "Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH and OOH-" (2006). Chemistry and Biochemistry Faculty Publications. Paper 559.
https://digitalcommons.usu.edu/chem_facpub/559