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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR increased in 2014: 1.356

SCImago Journal Rank (SJR) 2014: 0.421
Source Normalized Impact per Paper (SNIP) 2014: 0.521
Impact per Publication (IPP) 2014: 1.140

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Dimerization of Pyrazole in Slit Jet Expansions

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

Citation Information: Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics. Volume 219, Issue 3/2005, Pages 379–388, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.219.3.379.59183, September 2009

Publication History

Published Online:
2009-09-25

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 C2h 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.

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