Molecular Structures of Sulfur Cyanide Trifluoride, SF3CN, and Sulfinyl Cyanide Fluoride, FS(O)CN

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• 作者：Hans-Georg Mack ; Heinz Oberhammer ; Jü ; rgen Jacobs ; Marc Kronberg ; and Helge Willner
• 刊名：Inorganic Chemistry
• 出版年：1996
• 出版时间：February 14, 1996
• 年：1996
• 卷：35
• 期：4
• 页码：806 - 810
• 全文大小：123K
• 年卷期：v.35,no.4(February 14, 1996)
• ISSN：1520-510X

文摘

General valence force fields for SF₃CN andFS(O)CN are derived from vibrational data taken from theliteratureand from theoretical calculations. Gas phase electron diffractionstudies on both molecules yield the followinggeometric parameters (r_a distances and angleswith 3 uncertainties). SF₃CN:r(S-F_e) = 155.2(4)r(S-F_a) =165.7(3), r(S-C) = 173.6(8),r(Cd1.gif">N) = 115.9(4) pm;(F_aSF_e) = 86.9(3),(F_aSC) = 86.0(4)(F_eSC) =98.7(8), (F_aSF_a) =169.0(6), (SCN) = 171(4)deg.gif">.FS(O)CN: r(S-F) = 159.8(3),r(S=O) = 143.2(2), r(S-C)= 178.3(3), r(Cd1.gif">N) = 115.0(3) pm;(FSO) = 104.9(4), (FSC) = 93.9(4),(CSO) = 105.3(5), (SCN) =176(4)deg.gif">. These experimental results are compared to ab initiovalues (HF/3-21G*, HF/6-31G*, and MP2/6-31G*), and the bonding properties in these sulfur (IV) cyanides arediscussed.