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

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 C_s 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)O(2) 160.7(7), V(1)–O(3) 191.5(7), V(1)· · ·O(6) 225.8(20), V(1)–O(7) 197.1(5), V(1)· · ·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)°.