EXPERIMENTAL MATRIX ISOLATION AND THEORETICAL AB INITIO STUDIES OF VIBRATIONAL SPECTRA OF HYDROGEN HALIDE COMPLEXES WITH STRONG NITROGEN BASES
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Date
1996
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
A systematic theoretical study of the structures and vibrational spectra of hydrogen-bonded complexes of hydrogen hailides (HF, HCI and HBr) with nitrogen bases at the MP2/6-31+G(d,p) level has been underway for $sometime^{a,b}$. The basicity of these bases has been varied by changing the attached substituents to give complexes whose structures span the range of proton positions from Y-H...N neutral molecule complexes through proton shared Y...H...N bonds to proton transferred $Y^{-}\ldots ^{+}H-N$ ion pairs. In this presentation we should like to begin reporting result from experimental studies of some of these complexes isolated in inert low temperature argon matrices. We shall show how the calculations help with the interpretation of these result, particularly with the complex pattern of very strong multiple absorption bands characteristically observed in the experimental spectra of many of these systems.
Description
a) J. E. Del Bene, K. Szezepaniak, and W. B. Person, Chem. Phys. Lett., 247 (1995) 89. b) J. E. Del Bene, K. Szezepaniak, and W. B. Person, Chemical Physics, in press, 1996.
Author Institution: Department of Chemistry, University of Florida; Department of Chemistry, Youngstown State University
Author Institution: Department of Chemistry, University of Florida; Department of Chemistry, Youngstown State University