Molecular Structures of Sulfur Cyanide Trifluoride, SF(3)CN, and Sulfinyl Cyanide Fluoride, FS(O)CN

Hans-Georg Mack; Heinz Oberhammer; Jürgen Jacobs; Marc Kronberg; Helge Willner

doi:10.1021/ic9511940

Molecular Structures of Sulfur Cyanide Trifluoride, SF(3)CN, and Sulfinyl Cyanide Fluoride, FS(O)CN

Inorg Chem. 1996 Feb 14;35(4):806-810. doi: 10.1021/ic9511940.

Authors

Hans-Georg Mack¹, Heinz Oberhammer, Jürgen Jacobs, Marc Kronberg, Helge Willner

Affiliation

¹ Institut für Anorganische Chemie der Universität Hannover, Callinstrasse 9, D-30167 Hannover, Germany.

PMID: 11666249
DOI: 10.1021/ic9511940

Abstract

General valence force fields for SF(3)CN and FS(O)CN are derived from vibrational data taken from the literature and from theoretical calculations. Gas phase electron diffraction studies on both molecules yield the following geometric parameters (r(a) distances and angles with 3sigma uncertainties). SF(3)CN: r(S-F(e)) = 155.2(4) r(S-F(a)) = 165.7(3), r(S-C) = 173.6(8), r(C&tbd1;N) = 115.9(4) pm; angle(F(a)SF(e)) = 86.9(3), angle(F(a)SC) = 86.0(4) angle(F(e)SC) = 98.7(8), angle(F(a)SF(a)) = 169.0(6), angle(SCN) = 171(4) degrees. FS(O)CN: r(S-F) = 159.8(3), r(S=O) = 143.2(2), r(S-C) = 178.3(3), r(C&tbd1;N) = 115.0(3) pm; angle(FSO) = 104.9(4), angle(FSC) = 93.9(4), angle(CSO) = 105.3(5), angle(SCN) = 176(4) degrees. These experimental results are compared to ab initio values (HF/3-21G, HF/6-31G, and MP2/6-31G), and the bonding properties in these sulfur (IV) cyanides are discussed.