




















SiH_{3}N=C=S












































Nitrogen 



Nuclear
Quadrupole Coupling Constants 



in Methylisothiocyanate 























Calculation was made of the ^{14}N eQq in silylisothiocyanate on each of two r_{s} structures derived by Dössel and Sutter [1,2] and on a r_{opt}
structure derived here by HF/631G(d,p) optimization. These
calculated eQq are compared with the experimental value [1] in Table 1.

































Table 1. ^{14}N eQq in SiH_{3}N=C=S (MHz). Calculation was made on substitution structures of Dössel and Sutter [1,2], and on HF/631G(d,p) r_{opt} structure.












Calc, r_{s} [1]


Calc, r_{s} [2]


Calc, r_{opt}


Expt. [1] 











_{} 1.121 

1.357


0.752


0.75(5)







































Table 2. SiH_{3}N=C=S. Structure parameters (Å and degrees).








r_{s} [1]

r_{s} [2]

r_{opt}







SiH

1.498

1.4936

1.4680


SiN

1.6725

1.6725 
1.7341


N=C

1.2208

1.2208 
1.1660


C=S

1.5745

1.5745 
1.5893


NSiH

107.1

108.0

108.10





























[1] K.F.Dössel and D.H.Sutter, Z.Naturforsch. 32a,473(1977).



[2] K.F.Dössel and D.H.Sutter, Z.Naturforsch. 34a,482(1979).













D.R.Jenkins, R.Kewley, and T.M.Sugden, Trans. Faraday Soc. 58,1284(1962).























HNCS

 CH_{3}NCS

(CH_{3})_{3}CNCS

SiH_{3}NCO



CH_{3}SiF_{2}N=C=O

CH_{3}SiHFN=C=O

HF_{2}SiN=C=O

























Table of Contents 





Molecules/Nitrogen 






























SiH3NCS.html 






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Modified 4 Feb 2017










