C6H5NC




 






 








Nitrogen


Nuclear Quadrupole Coupling Constants


in Isocyanobenzene


 








 








 


 





Calculation of the nitrogen nqcc's in isocyanobenzene was made here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental nqcc's of Kasten et al. [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 Isocyanobenzene (MHz).  Calculation was made on the B3P86/6-31G(3d,3p) ropt structure.

 









Calc.
Expt. [1]
   







14N Xaa
0.418
0.4115(70)


Xbb - 0.436 - 0.3858(79)


Xcc
0.018 - 0.0257(79)

 







RMS
0.039 (14 %)




RSD
0.030 (1.3 %)



 







 







 
 




Table 2.  Isocyanobenzene and Benzonitrile.  B3P86/6-31G(3d,3p) ropt molecular structure parameters (Å and degrees).
 








C6H5NC C6H5CN









C(1)C(2) 1.3949 1.3988



C(2)C(3) 1.3876 1.3871



C(3)C(4) 1.3910 1.3909



C(1)N 1.3799



NC(7) 1.1749



C(2)H(2) 1.0835 1.0839



C(3)H(3) 1.0844 1.0844



C(4)H(4) 1.0843 1.0849



C(6)C(1)C(2) 120.85 120.21



C(1)C(2)C(3) 119.22 119.61



C(2)C(3)C(4) 120.36 120.18



C(3)C(4)C(5) 119.99 120.21



C(1)C(2)H(2) 119.36 119.54



C(2)C(3)H(3) 119.50 119.71



 








 














Table 3.  Isocyanobenzene.  Atomic coordinates, ropt.
 







 a (Å)
 b (Å)







C(7)
3.1278
0.0

N
1.9529
0.0

C(1)
0.5730
0.0

C(2,6) - 0.1154 ± 1.2132

C(3,5) - 1.5030 ± 1.2046

C(4) - 2.1985
0.0

H(2,6)
0.4436 ± 2.1413

H(3,5) - 2.0438 ± 2.1450

H(4) - 3.2829
0.0


 








 












Table 4.  Isocyanobenzene.  Rotational Constants (MHz).
 




Calc ropt     Expt. [1]





A 5700.0 5659.5190

B 1646.4 1639.7757

C 1277.4 1271.1538



 









 









[1] W.Kasten, H.Dreizler, and U.Andresen, Z.Naturforsch. 41a,1302(1986).

 









 








HNC HCCNC CH3NC (CH3)3CNC

CNCN CF3NC CH2CHNC CH3CH2NC

Benzonitrile
Isocyano-pentafluorobenzene











 








 








Table of Contents





Molecules/Nitrogen




 








 













C6H5NC.html






Last Modified 11 Nov 2003