High-resolution infrared spectroscopy of the charge-transfer complex [Ar–N2]+∙: a combined experimental/theoretical study

H.E. Verbraak, J.N.P. van Stralen, J.G. Bouwman, J.S. de Klerk, D. Verdes, H.V.J. Linnartz, F.M. Bickelhaupt

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Abstract

A combined experimental and theoretical study of the charge-transfer complex [Ar–N2]+∙ is presented. Nearly 50 transitions split by spin-rotation interaction have been observed by means of infrared diode laser absorption spectroscopy in a supersonic planar plasma expansion. The band origin is at 2272.2563(18)cm−1 and rotational constants in the ground and vibrationally (NN-stretch) excited state amount to 0.128701(8)cm−1 and 0.128203(8)cm−1, respectively. The interpretation of the data in terms of a charge switch upon complexation is supported by new ab initio calculations. The best estimate for a linear equilibrium structure yields Re(NN)=1.102Å and Re(Ar–N)=2.190Å. Predictions for molecular parameters not directly available from the experimental results are presented as well. Furthermore, the electronic structure and Ar–N bonding mechanism of [Ar–N2]+∙ have been analyzed in detail. The Ar–N bond is a textbook example of a classical 2-center-3-electron bond.
Original languageEnglish
Article number144305
Pages (from-to)1-8
Number of pages8
JournalJournal of Chemical Physics
Volume123
Issue number14
DOIs
Publication statusPublished - 8 Oct 2005

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