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DOI: 10.1039/A806710D (Paper) Reference Section for: J. Chem. Soc., Dalton Trans., 1999, 473-478

What is the coordination number of vanadium in vanadyl nitrate, VO(NO3)3? A study of its molecular structure in the gas phase by electron diffraction and ab initio calculations

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Bruce A. Smart, Heather E. Robertson, David W. H. Rankin, Eric G. Hope and Colin J. Marsden

Abstract

The structure of isolated vanadyl nitrate, VO(NO3)3, has been determined in the gas phase by electron diffraction (GED) and molecular orbital calculations. VO(NO3)3 adopts a structure which is best described as being based on a distorted pentagonal bipyramid with overall Cs symmetry. The structure contains three bidentate planar nitrate groups bound asymmetrically to the vanadium atom. A single nitrate group lies in the mirror plane, while the two others are on either side of that plane and almost perpendicular to it. Important structural parameters are: V(1)[double bond, length half m-dash]O(2) 160.7(7), V(1)–O(3) 191.5(7), V(1)[hair space][hair space]· · ·[hair space][hair space]O(6) 225.8(20), V(1)–O(7) 197.1(5), V(1)[hair space][hair space]· · ·[hair space][hair space]O(9) 215.4(9) pm, O(2)–V(1)–O(3) 94.5(13), O(2)–V(1)–O(7) 96.3(9), O(2)–V(1)–O(6) 155.8(13), V(1)–O(3)–N(4) 99.5(8), V(1)–O(7)–N(8) 96.9(4) and N(8)–V(1)–O(2)–N(4) 113.2(3)°.

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