C6H10O
























 





 









Oxygen


Nuclear Quadrupole Coupling Constants


in Cyclohexene Oxide



 








 








 








Calculation was made here of the 17O nqcc's in cyclohexene oxide on a molecular structure given by B3LYP/cc-pVTZ optimization.  These calculated nqcc's are compared with the experimental values of Frohman et al. [1] in Table 1.  Structure parameters are given in Z-matrix format in Table 2, rotational constants in Table 3.


 








In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  RMS is the root mean square difference between calculated and experimental nqcc's (percent of the average experimental value).  RSD is the calibration residual standard deviation of the B1LYP/6-311++G(3df,3p)  model for calculation of the efg's/nqcc's.


 








 








 








Table 1.  17O nqcc's in Cyclohexene Oxide  (MHz).  Calculation was made on B3LYP/cc-pVTZ optimized structure.

 












Calc

Expt. [1]
 








17O
Xaa
8.860

8.855(5)



Xbb -
4.646
-
4.560(4)



Xcc -
4.214
-
4.296(4)



Xab
1.420















RMS

0.068 (1.2 %)






RSD

0.041 (1.4 %)














Xxx
- 4.743






Xyy
- 7.582





Xzz
12.325






ETA

0.230






Øz,n *

1.00














 








* Øz,n is angle (degrees) between z-axis and normal to COC plane.

 







 



Table 2.  Cyclohexene Oxide.  Molecular structure parameters, ropt = B3LYP/cc-pVTZ optimization. (Å and degrees).  
 

 C
 C,1,B1
 C,1,B2,2,A1
 C,2,B3,1,A2,3,D1,0
 C,3,B4,1,A3,2,D2,0
 C,5,B5,3,A4,1,D3,0
 O,1,B6,2,A5,4,D4,0
 H,1,B7,7,A6,2,D5,0
 H,2,B8,1,A7,7,D6,0
 H,3,B9,1,A8,7,D7,0
 H,3,B10,1,A9,7,D8,0
 H,4,B11,2,A10,1,D9,0
 H,4,B12,2,A11,1,D10,0
 H,5,B13,3,A12,1,D11,0
 H,5,B14,3,A13,1,D12,0
 H,6,B15,5,A14,3,D13,0
 H,6,B16,5,A15,3,D14,0
      Variables:
 B1=1.47045288
 B2=1.50850653
 B3=1.51524676
 B4=1.53238756
 B5=1.53009215
 B6=1.43207554
 B7=1.08742052
 B8=1.08649577
 B9=1.095148
 B10=1.09314304
 B11=1.09333722
 B12=1.09213942
 B13=1.09137511
 B14=1.09197226
 B15=1.09473394
 B16=1.09148569
 A1=120.89720976
 A2=121.56992897
 A3=112.49431728
 A4=110.87855644
 A5=59.41675151
 A6=113.7271631
 A7=117.91779966
 A8=107.82921702
 A9=109.19602174
 A10=107.64597516
 A11=108.95077006
 A12=109.44268523
 A13=109.44449421
 A14=108.6841646
 A15=110.5221766
 D1=0.63844047
 D2=-20.2073494
 D3=50.0750442
 D4=-103.77928697
 D5=109.89837224
 D6=101.17738983
 D7=169.66637159
 D8=-74.91540227
 D9=111.03257736
 D10=-133.92464434
 D11=171.92401982
 D12=-71.17902125
 D13=58.6556617
 D14=175.0813422


 













Table 3.  Cyclohexene Oxide, 17O species.  Rotational constants (MHz).  Calc = B3LYP/cc-pVTZ
 



 
     Calc.
   Expt [1]







A      3865.
3857.2961(2)


B      3097.
3104.8432(2)


C      2083.
2091.5161(2)























[1] D.J.Frohman, S.E.Novick, and W.C.Pringle, J.Phys.Chem. A 117,13691(2013).


 








 








Ethylene Oxide







 








Table of Contents




Molecules/Oxygen




 








 













3Nitrotoluene.html






Last Modified 9 May 2018