THE ELECTRONIC SPECTRA OF HYDROGEN BONDED CLUSTERS OF TETRAZINE

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1984

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Ohio State University

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Hydrogen bonded complexes of s-tetrazine with $H_{2}O$ and s-tetrazine with HCl have been formed in a supersonic free jet expansion. The laser induced fluorescence excitation spectrum of an $s-tetrazine/H_{2}O$ expansion shows three features near the origin region of s-tetrazine which have been assigned to $s-tetrazine(H_{2}O)_{n}$ where $n = 1, 2$, or 3. In an expansion containing s-tetrazine and HCl, three peaks are also observed in the spectrum; however, these have been identified as $s-tetrazine(HCl)_{1}, s-tetrazine(HCl)_{2}$, and a van der Waals vibration of $s-tetrazine(HCl)_{1}$. Each of these features has been rotationally resolved. The geometries for the clusters have been determined with a rotational contour generating program combined with a nonlinear least squares program. Analysis of the high resolution spectra of $s-tetrazine(HCl)_{1}$ and $s-tetrazine(H_{2}O)_{1}$ reveals that the hydrogen of the solvent molecule forms a hydrogem bond with the nitrogen lone pair of s-tetrazine and the resulting dimer is planar. In clusters involving more than one solvent molecule the solvent molecules bond to each other rather than the s-tetrazine ring. The rotational structure of the $s-tetrazine(HCl)_{1}$ van der Waals vibration band shows that this is an out-of-plane bending motion with the HCl having an average displacement of $32^{\circ}G$ from the plane of the ring.

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Author Institution: James Franck Institute and Department of Chemistry, University of Chicago; Lawrence Livermore Laboratory, University of Chicago; Argonne National Laboratory, University of Chicago

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