C6F5NC



 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Isocyanopentafluorobenzene


 







 

 


 




Calculation of the nitrogen nqcc's in isocyanopentafluorobenzene was made here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental nqcc's of Krüger and Dreizler [1] in Table 1.  Structure parameters are given in Table 2, atomic coordinates in Table 3, and rotational constants in Table 4.
 
In Table 1, RMS is the root mean square differene between calculated and experimental 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 nqcc's.
 

 







   







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




Calc.
Expt. [1]
   






14N Xaa 0.932 0.96(11)
Xbb - 0.821 - 0.79(6)
Xcc - 0.111 - 0.17(6)
ETA * - 0.762
 
RMS 0.04 (6.5 %)
RSD 0.030 (1.3 %)
 
 
* ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.
 
 
 
Table 2.  Isocyanopentafluorobenzene and Pentafluorobenzonitrile.  B3P86/6-31G(3d,3p) ropt molecular structure parameters (Å and degrees).
 
C6F5NC C6F5CN
C(1)C(2) 1.3970 1.3977
C(2)C(3) 1.3867 1.3860
C(3)C(4) 1.3903 1.3911
C(1)C(7) 1.1769 *
C(7)N 1.3638 *
C(2)F(2) 1.3220 1.3219
C(3)F(3) 1.3237 1.3232
C(4)F(4) 1.3216 1.3196
C(6)C(1)C(2) 118.78 118.29
C(1)C(2)C(3) 120.74 121.16
C(2)C(3)C(4) 119.75 119.47
C(3)C(4)C(5) 120.24 120.44
C(1)C(2)F(2) 119.81 119.88
C(2)C(3)F(3) 120.31 120.59
 
* In isocyanobenzene, C(7)N = 1.1749 Å and NC(1) = 1.3799 Å.


 
 
Table 3.  Isocyanopentafluorobenzene.  Atomic coordinates, ropt.
 
 a (Å)  b (Å)
N - 3.7676 0.0
C(7) - 2.5902 0.0
C(1) - 1.2264 0.0
C(2,6) - 0.5151 ± 1.2024
C(3,5) 0.8716 ± 1.2055
C(4) 1.5642 0.0
F(2,6) - 1.1676 ± 2.3521
F(3,5) 1.5371 ± 2.3498
F(4) 2.8859 0.0
 
 

Table 4.  2,3-Difluorobenzonitrile.  Rotational Constants (MHz).
 
Calc ropt     Expt. [1]
A 1032.2 1029.6868(47)
B   794.6   792.2069(29)
C   449.0   447.72765(7)


 
 
[1] M.Krüger and H.Dreizler, Z.Naturforsch. 47a,865(1992).
 
 
HNC HCCNC CH3NC (CH3)3CNC
CNCN CF3NC CH2CHNC CH3CH2NC
Isocyanobenzene Pentafluorobenzonitrile
 

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Molecules/Nitrogen



 

 













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Last Modified 13 Nov 2003