C6H9-CN


























 








Nitrogen

Nuclear Quadrupole Coupling Constants


in 1-Cyanocyclohexene


 








 








 








The microwave spectrum of 1-cyanocyclohexene was investigated by Li [1].  Molecular conformation, rotational constants, and Xaa were determined.











The 14N nqcc tensor was calculated here on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are given in Table 1, structure parameters in Table 2, rotational constants and dipole moments 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.  ETA = (Xxx - Xyy)/Xzz.  Øz,CN (degrees) is the angle between the z-principal axis of the nqcc tensor and the CN bond axis.

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

 








 








   






Table 1. Nitrogen nqcc's in 1-Cyanocyclohexene (MHz).  Calculation was made on structure given by B3P86/6-31G(3d,3p) optimization.
   









Calc.
Expt [1]
   






14N Xaa - 4.171 -
 4.2


Xbb
2.248




Xcc
1.923




Xab -
 0.112



 







RSD
0.030 (1.3 %)



 







Xxx
1.912




Xyy
2.262




Xzz - 4.174




ETA
0.0836




Øz,CN
0.83



 






   








 









 


Table 2.  1-Cyanocyclohexene.  B3P86/6-31G(3d,3p) optimized molecular structure parameters (Å and degrees).  
   



 




 C
 C,1,B1
 H,2,B2,1,A1
 C,1,B3,2,A2,3,D1,0
 H,4,B4,1,A3,2,D2,0
 H,4,B5,1,A4,2,D3,0
 C,4,B6,1,A5,2,D4,0
 H,7,B7,4,A6,1,D5,0
 H,7,B8,4,A7,1,D6,0
 C,7,B9,4,A8,1,D7,0
 H,10,B10,7,A9,4,D8,0
 H,10,B11,7,A10,4,D9,0
 C,10,B12,7,A11,4,D10,0
 H,13,B13,10,A12,7,D11,0
 H,13,B14,10,A13,7,D12,0
 C,1,B15,2,A14,13,D13,0
 N,16,B16,2,A15,1,D14,0


 


 B1=1.34144948
 B2=1.08628873
 B3=1.50996988
 B4=1.09418951
 B5=1.09719159
 B6=1.52536261
 B7=1.09641568
 B8=1.09346905
 B9=1.5247484
 B10=1.093409
 B11=1.09631376
 B12=1.52679546
 B13=1.09937163
 B14=1.09582497
 B15=1.42815573
 B16=1.15905545
 A1=118.84341588
 A2=123.32885483
 A3=109.09823494
 A4=108.92059873
 A5=111.46111438
 A6=109.25341295
 A7=109.71191398
  A8=111.07627136
 A9=110.71535541
 A10=109.21794263
 A11=110.86799532
 A12=110.49319044
 A13=110.73688833
 A14=119.62954424
 A15=152.78139382
 D1=178.30079612
 D2=-137.53773589
 D3=107.42384944
 D4=-14.92953073
 D5=-75.13372846
 D6=168.25086754
 D7=45.56465616
 D8=176.48286364
 D9=59.32166913
 D10=-61.09938753
 D11=-78.24509753
 D12=165.70642602
 D13=178.4929549
 D14=179.89940773







 








 


Table 3.  1-Cyanocyclohexene.  Rotational Constants (MHz) and Dipole Moments * (D).






 Calc Expt. [1]





 A 4598.5
 4565.98(46)

 B 1429.5
 1423.44(1)

 C 1140.2
 1136.17(1)





|µa|
  5.04

|µb|  0.16

|µc|  0.09

* B3PW91/6-311+G(df,pd) calculation on the B3P86 optimized structure.


 








 








[1] Y.-S.Li, J.Mol.Spectrosc. 109,15(1985).

 








 








Table of Contents




Molecules/Nitrogen




 








 













1CNcychexene.html






Last Modified 19 Jan 2014