CH3CH2CH2NC





























 








Nitrogen

Nuclear Quadrupole Coupling Constants


in gauche n-Propyl Isocyanide


 








 








 








Calculation of the nitrogen nqcc's in gauche n-propyl isocyanide was made on a structure obtained by B3P86/6-31G(3d,3p) optimization.  These are compared in Table 1 with the experimental nqcc's of Vormann et al. [1].  Structure parameters are given in Z-matrix format in Table 2, rotational constants in Table 3.

 








In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's.

 








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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters. 

 








 








   






Table 1. Nitrogen nqcc's in g-CH3CH2CH2NC (MHz).  Calculation was made on B3P86/6-31G(3d,3p) optimized structure.
   









Calc.
Expt. [1]
   






14N Xaa
0.151
0.152(5)


Xbb - 0.003 - 0.009(7)


Xcc - 0.148 - 0.143(7)


Xab
0.252




Xac
0.070




Xbc
0.051



 







RMS
0.004 (4.3 %)




RSD
0.030 (1.3 %)



 







Xxx - 0.189




Xyy - 0.163




Xzz
0.352




ETA - 0.0749




Øz,NC
4.6



 







 








 

Table 2. g-CH3CH2CH2NC Molecular structure parameters, B3P86/6-31G(3d,3p) opt (Å and degrees).




 C
 C,1,B1
 C,2,B2,1,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,3,B7,2,A6,1,D5,0
 H,3,B8,2,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 N,1,B10,2,A9,3,D8,0
 C,11,B11,1,A10,2,D9,0




 B1=1.52720203
 B2=1.52067385
 B3=1.09525084
 B4=1.09380295
 B5=1.09451375
 B6=1.09515378
 B7=1.09216455
 B8=1.09412369
 B9=1.09276942
 B10=1.42090437
 B11=1.17070534
 A1=113.36999942
 A2=110.54331714
 A3=110.69269623
 A4=108.61854521
 A5=107.0462039
 A6=110.86937028
 A7=111.25744504
 A8=111.10451417
 A9=112.00994398
 A10=178.17086626
 D1=58.18613765
 D2=177.23341128
 D3=123.12002264
 D4=-122.02698969
 D5=179.7763635
 D6=-60.32971372
 D7=59.86050075
 D8=-62.17031136
 D9=6.20507083





 








 












Table 3.  g-CH3CH2CH2NC Rotational Constants (MHz).






 Calc.
    Expt. [1]





A
 10344.
 10208.988(11)

B
   3455.
   3479.2378(32)

C
   2854.
   2859.9623(30)



 








 








[1] K.Vormann, R.Schwarz, and H.Dreizler, Z.Naturforsch. 43a,277(1988).

 








 








CH2CHNC CH3NC CF3NC HCCNC

(CH3)3CNC C6H5NC CNCN HNC

CH3CH2NC







 








Table of Contents




Molecules/Nitrogen




 








 













gCH3CH2CH2NC.html






Last Modified 13 Dec 2015