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Acta Cryst. (2014). C70, 250-255  [ doi:10.1107/S2053229614003234 ]

A tale of hydrogen abstraction, initially detected via X-ray diffraction

A. K. Hui, C.-H. Chen, A. M. Terwilliger, R. L. Lord and K. G. Caulton

Synopsis: X-ray diffraction led to the discovery of an unexpected tetra­zine ligand hydrogenation when the ligand is attached to a reducing V center. Density functional theory calculations were used to map out the relative stability of different H-atom locations and revealed the observed product to have an open-shell singlet electronic structure. [This paper is associated with the special issue on Special issue on Interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems (Guest Editors: Larry Falvello and Alberto Albinati) published in December 2013.]

Formula: [V(C11H10N9)Cl2O]·2.5C2H3N

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