C6H5N=O


















 





 





 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Nitrosobenzene


 








 








 








Calculation of the 14N nqcc tensor in Nitrosobenzene was made here on an ropt structure given by MP2/6-31G(d,p) optimization.  These nqcc's are are compared with experimental values [1] in Table 1.  Structure parameters are given in Table 2.  Rotational constants, calculated and experimental, are given in Table 3.

 








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

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

 








 








   








Table 1.  Nitrogen nqcc's in Nitrosobenzene (MHz).


   











Calc.
Expt. [1]
Expt. [2]
   








14N Xaa -
 0.055
 -
 0.037(6)
0.042(8)


Xbb
5.154 -
 4.968(6)
 -
 5.028(9)


Xcc
5.209
5.005(6)
4.986(9)


|Xab|
2.786





 









RMS


0.160 (4.8 %)
0.158 (4.7 %)


RSD
0.030 (1.3 %)





 









Xxx
1.172






Xyy
5.209






Xzz - 6.381






ETA
0.633






Øz,a
66.23






Øa,bi *
71.83






Øz,bi *
  5.60





 









 








* "bi" is bisector of CNO angle

 








 








Table 2.  Nitrosobenzene: Structure parameters (Å and degrees).
 












 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,3,B8,2,A7,1,D6,0
 H,5,B9,4,A8,3,D7,0
 H,6,B10,1,A9,2,D8,0
 N,4,B11,3,A10,2,D9,0
 O,12,B12,4,A11,3,D10,0
      Variables:
 B1=1.39673218
 B2=1.39432979
 B3=1.39653095
 B4=1.3993979
 B5=1.40105289
 B6=1.08262859
 B7=1.08216623
 B8=1.08253281
 B9=1.08141002
 B10=1.08249742
 B11=1.44423728
 B12=1.24416724
 A1=119.74782658
 A2=119.22261272
 A3=121.62211275
 A4=120.43887035
 A5=119.72731026
 A6=120.07495488
 A7=122.07407882
 A8=119.17645044
 A9=119.75144602
 A10=114.69181059
 A11=113.90079757
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 










 








 













Table 2.  Nitrosobenzene: Rotational Constants (MHz).







  ropt   Expt [1]
  Expt [2]






A
 5233.4
 5248.87(5)
5249.143(74)

B
 1642.1
 1643.261(2)
1643.273(4)

C
 1249.9
 1252.002(1)
1251.976(3)


 








 








[1] E.Fliege, H.Dreizler, and U.Andresen, Z.Naturforsch. 36a,1122(1981).

[2] Ch.Keussen, U.Andresen, and H.Dreizler, Z.Naturforsch. 43a,385(1988).

 








 








CH3N(=O) HNO
 FNO
 ClNO

 








 








Table of Contents




Molecules/Chlorine




 








 













C6H5NO.html






Last Modified 18 April 2013