IR-UV double resonance spectra of pyrazine dimers: Competition between CH center dot center dot center dot pi, pi center dot center dot center dot pi and CH center dot center dot center dot N interactions

Busker M; Svartsov YN; Haber T; Kleinermanns K

Chemical Physics Letters, Vol.467, No.4-6, 255-259, 2009

DOI10.1016/j.cplett.2008.10.091 Export Citation

IR-UV double resonance spectra of pyrazine dimers: Competition between CH center dot center dot center dot pi, pi center dot center dot center dot pi and CH center dot center dot center dot N interactions

Busker M, Svartsov YN, Haber T, Kleinermanns K

We present size- and isomer-selective IR-UV double resonance spectra of two pyrazine dimer isomers. The most stable isomer has a planar structure, stabilized by two CH center dot center dot center dot N contacts. The other isomer has a stacked, cross-displaced structure. Our assignment is supported by B3LYP-D calculations. RI-MP2 calculations tend to overestimate the stability of the stacked and T-shaped isomers. (c) 2008 Elsevier B. V. All rights reserved.