GAS PHASE STRUCTURE OF TRIFLUOROACETYL PEROXYNITRATE.
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Date
2000
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Publisher
Ohio State University
Abstract
The molecular structure and conformational properties of trifluoroacetyl peroxynitrate, FPAN, $CF_{3}C(O)OONO_{2}$, were investigated in the gas phase by electron diffraction, microwave spectroscopy and quantum chemical methods. All experimental and theoretical methods show the syn conformer (C=O bond of the acetyl group syn to O-O bond) to be strongly predominant relative to the anti conformer. The O-N bond is extremely long (1.526 (10) {\AA}), which correlates with the low bond energy and the easy formation of $CF_{3}C(O)OO$ and $NO_{2}$ radicals in the atmosphere. The O-O bond (1.408 (8){\AA}) is shorter than that in hydrogen peroxide (1.464 {\AA}) and the C-O-O-N dihedral angle is close to $85^{\circ}$.
Description
Author Institution: Institute of Physical and Theoretical Chemistry, University of T\""ubingen; Institute of Physical and Theoretical Chemistry, Institute of Syntehtic Chemistry; Institute of Physical and Theoretical Chemistry, University of Duisburg, Germany;; Institute of Physical and Theoretical Chemistry, Laboratory of Physical Chemistry; Institute of Syntehtic Chemistry, University of Duisburg; Laboratory of Physical Chemistry, ETH, Z\""{u}rich