m-C6H4FCN

















 












 








Nitrogen

Nuclear Quadrupole Coupling Constants


in meta-Fluorobenzonitrile


 








 








 

 





Calculation of the nitrogen nqcc's in m-fluorobenzonitrile was made here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental nqcc's of Böttcher and Sutter [1] and of Kamaee et al. [2] in Table 1.  Structure parameters are given in Z-Matrix format in Table 2, rotational constants and quartic centrifugal distortion constants atomic coordinates 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 y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RMS is the root mean square differene between calculated and experimental diagonal nqcc's (percent of average experimental nqcc).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








 








 








Table 1. 14N nqcc's in m-Fluorobenzonitrile (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.












Calc.
Expt. [1]
Expt. [2] *
 








Xaa - 3.699 - 3.682(5) -
 3.6916(5)

Xbb
1.712
1.696(4)
1.7017(4)

Xcc
1.987
1.986(4)
1.9899(4)

|Xab|
1.870


1.8608(27)










RMS


0.013 (0.54 %)
0.007 (0.29 %)

RSD


0.030 (1.3 %)
0.030 (1.3 %)










Xxx
2.295


2.2814(16)

Xyy
1.987


1.9899(4)

Xzz - 4.282

-
 4.2713(16)

ETA - 0.0718

-
 0.06825

Øz,a
17.33


17.30

Øa,CN
17.32





Øz,CN
  0.01















 








* Calculated here from the experimental 1.5Xaa = -5.53745(68), 0.25(Xbb - Xcc) = -0.07205(16), and Xab = 1.8608(27) MHz [2].

 







 
 



Table 2.  m-Fluorobenzonitrile.  B3P86/6-31G(3d,3p) Molecular structure parameters, ropt (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
 C,6,B6,1,A5,2,D4,0
 N,7,B7,1,A6,6,D5,0
 H,1,B8,6,A7,5,D6,0
 F,2,B9,1,A8,6,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 H,5,B12,4,A11,3,D10,0








 B1=1.38196705
 B2=1.38597049
 B3=1.39003562
 B4=1.38752294
 B5=1.3978954
 B6=1.42920946
 B7=1.15789494
 B8=1.08262073
 B9=1.3385588
 B10=1.0834565
 B11=1.0840313
 B12=1.08295712
 A1=122.48884197
 A2=118.62095242
 A3=120.64755066
 A4=118.08182062
 A5=119.48246692
 A6=150.23687592
 A7=121.55885983
 A8=118.63103727
 A9=119.4537159
 A10=119.5707905
 A11=120.91239717
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 
 




 












Table 3.  m-Fluorobenzonitrile.  B3P86/6-31G(3d,3p) Rotational Constants (MHz), and B3LYP/cc-pVTZ Centrifugal Distortion Constants (kHz).
 




Calc
     Expt. [2]





A 3406.2 3388.610731(60)

B 1192.0
 1186.639032(12)

C   883.0
   878.6966531(84)





Delta_J
 0.0377
 0.039200(60)

Delta_JK
 0.00467
 0.01094(51)

Delta_K
 1.211
 1.2575(53)

delta_j
 0.0133
 0.013913(32)

delta_k
 0.169
 0.18155(84)






 








 








[1] O.Böttcher and D.H.Sutter, Z.Naturforsch. 43a,47(1988).

[2] M.Kamaee, M.Sun, H.Luong, and J. van Wijngaarden, J.Phys.Chem. A 119(41),10279(2015).

 








A.Dutta, A.I.Jaman, D.K.Ghosh, and R.N.Nandi, J.Mol.Spectrosc. 118,232(1986).

 








 








Benzonitrile Pentafluorobenzonitrile

o-Fluorobenzonitrile o-Tolunitrile

p-Fluorobenzonitrile m-Tolunitrile

2,3-Difluorobenzonitrile p-Tolunitrile

 








 








Table of Contents





Molecules/Nitrogen




 








 













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Last Modified 28 Sept 2015