화학공학소재연구정보센터
Inorganic Chemistry, Vol.35, No.4, 806-810, 1996
Molecular-Structures of Sulfur Cyanide Trifluoride, Sf3Cn, and Sulfinyl Cyanide Fluoride, FS(O)CN
General valence force fields for SF3CN 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 3 sigma uncertainties). SF3CN : r(S-F-e) = 155.2(4) r(S-F-a) = 165.7(3), r(S-C)= 173.6(8), r(C=N) = 115.9(4) pm; angle(FaSFe) = 86.9(3), angle(FaSC) = 86.0(4) angle(FeSC) = 98.7(8), angle(FaSFa) = 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=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.