(CH3)3C-N=C=S





 





 






























Nitrogen


Nuclear Quadrupole Coupling Constants


in  tert-Butyl isothiocyanate


 








 








 









Calculation of the 14N nqcc tensor in tert-Butyl isothiocyanate was made here on an ropt molecular structure given by  B3LYP/6-311+G(3df,3pd) optimization.  Calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2, rotational constants and electric dipole moments in Table 3.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc x-axis is chosen coincident with the inertia b-axis, these are perpendicular to the molecular plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.

 








 








   








Table 1.  14N nqcc's in tert-Butyl isothiocyanate (MHz).  Calculation was made on a molecular structure given by B3LYP/6-311+G(3df,3pd) optimization.
   












Calc.

Expt.

   








14N
Xaa
1.713






Xbb -
0.745






Xcc -
0.968






|Xac|
0.528















RSD
0.030 (1.3 %)



 









Xxx -
0.745






Xyy -
1.068





Xzz
1.813






ETA
0.178






z,a
10.74






a,C(2)N
18.03






z,C(2)N
  7.29




 








 








 







 
 

Table 2.  tert-Butyl isothiocyanate.  B3LYP/6-311+G(3df,3pd) optimized molecular structure parameters, ropt ( and degrees).
 

 




 C
 C,1,B1
 N,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 S,4,B4,3,A3,2,D2,0
 C,2,B5,1,A4,3,D3,0
 C,2,B6,1,A5,3,D4,0
 H,1,B7,2,A6,3,D5,0
 H,1,B8,2,A7,3,D6,0
 H,1,B9,2,A8,3,D7,0
 H,6,B10,2,A9,1,D8,0
 H,6,B11,2,A10,1,D9,0
 H,6,B12,2,A11,1,D10,0
 H,7,B13,2,A12,1,D11,0
 H,7,B14,2,A13,1,D12,0
 H,7,B15,2,A14,1,D13,0


 B1=1.53299227
 B2=1.4528543
 B3=1.18477863
 B4=1.58516287
 B5=1.53561594
 B6=1.53561594
 B7=1.08966123
 B8=1.08929568
 B9=1.08929568
 B10=1.09011095
 B11=1.08916072
 B12=1.0893955
 B13=1.08916072
 B14=1.09011095
 B15=1.0893955
 A1=108.00127685
 A2=150.25901564
 A3=176.27201849
 A4=110.60587452
 A5=110.60587452
 A6=109.9816115
A7=110.68593863
A8=110.68593863
A9=109.81408885
A10=110.69268396
A11=110.7583498
A12=110.69268396
A13=109.81408885
A14=110.7583498
D1=180.
D2=180.
D3=-118.44290157
D4=118.44290157
D5=180.
D6=60.07506522
D7=-60.07506522
D8=-60.92548534
D9=58.8518581
D10=179.25601291
D11=-58.8518581
D12=60.92548534
D13=-179.25601291





 













Table 3.  tert-Butyl isothiocyanate.  Rotational Constants (MHz) and Dipole Moments (D).






Calc = B3LYP/6-311+G(3df,3pd) optimized structure







Calc Expt







A
4540.9



B
1014.4



C
1013.2








|a| 3.76



|c| 0.48















 








HNCS
tert-Butyl isocyanate



 








 








Table of Contents




Molecules/Nitrogen




 








 













CH33CNCS.html






Last Modified 27 Nov 2013