Ab Initio Studies on the Hydrogen-Bonded Complexes between Hydrogen Fluoride and Hydroxylamine
Document Type
Article
Publication Date
7-1-1991
Abstract
The minimum-energy geometries for the complexes between hydrogen fluoride and hydroxylamine (HF)1H2NOH and (HF)2H2NOH were studied at the Hartree-Fock level and also at the second-order level in many-body perturbation theory (MBPT(2)) in order to estimate the effects of electronic correlation. The novel ring structures observed recently for these hydrogen-bonded complexes were confirmed. The 1:1 complex contains a loosely bound ring structure with a strong N-HF bond and weak long HF-HO bond. An association enthalpy of about −6 to −9 kcal/mol is predicted. For the 1:2 complex, a second HF molecule is inserted into the ring between the first HF moiety and the HO group. This complex exhibits three strong hydrogen bonds and a correspondingly larger association enthalpy of approximately −17 to −19 kcal/mol. The harmonic vibrational analysis at the MBPT(2) level supports most of the assumptions made in the analysis of the FTIR studies. © 1991, American Chemical Society. All rights reserved.
Publication Title
Journal of the American Chemical Society
Recommended Citation
Brown, R.,
Zhang, Q.,
&
Bartlett, R.
(1991).
Ab Initio Studies on the Hydrogen-Bonded Complexes between Hydrogen Fluoride and Hydroxylamine.
Journal of the American Chemical Society,
113(14), 5248-5253.
http://doi.org/10.1021/ja00014a017
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8020