Dimerization of Pyrazole in Slit Jet Expansions

Corey A. Rice; Nicole Borho; Martin A. Suhm

doi:10.1524/zpch.219.3.379.59183

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Zeitschrift für Physikalische Chemie

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Dimerization of Pyrazole in Slit Jet Expansions

Corey A. Rice / Nicole Borho / Martin A. Suhm

Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.219.3.379.59183

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Abstract

Pyrazole dimer is observed for the first time in a free jet expansion. Its IR-active N–H stretching vibration is shifted by −269 cm⁻¹ relative to the monomer. Along the 600 mm slit jet expansion, the average number density of pyrazole dimers is ∼ 10¹¹ cm⁻³. Exploratory quantum chemical calculations including electron correlation are in good agreement with the observed frequency shift and confirm reciprocal hydrogen bonding with bent hydrogen bonds in a planar C₂_h structure, as postulated by W. Hückel 65 years ago in this journal. Nanomatrix isolation spectra can be obtained by using Ar as the carrier gas. The more strongly coupled vibrational dynamics in pyrazole trimer is illustrated.

About the article

Published Online: 2009-09-25

Published in Print: 2005-03-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 219, Issue 3, Pages 379–388, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.219.3.379.59183.

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