Molecular Structures of Sulfur Cyanide Trifluoride, SF(3)CN, and Sulfinyl Cyanide Fluoride, FS(O)CN.
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.
Mack
Hans-Georg
HG
Institut für Anorganische Chemie der Universität Hannover, Callinstrasse 9, D-30167 Hannover, Germany.
Oberhammer
Heinz
H
Jacobs
Jürgen
J
Kronberg
Marc
M
Willner
Helge
H