C6H3F2OH







































 









Deuterium


Nuclear Quadrupole Coupling Constants


in 2,4-Difluorophenol


 








 








 








Deuterium nqcc's in 2,4-difluorophenol were determined by Nair et al. [1],

 








Calculation was made here of the deuterium nqcc's on molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimization.  These are compared with the experimental values in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.

 

 





In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3LYP/6-31G(df,3p) model for calculation of the deuterium efg's/nqcc's.

 








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.  Ø (degrees) is the angle between its subscripted parameters. 

 








 








   







Table 1.  Deuterium nqcc's in 2,4-Difluorophenol (kHz).  Calculation was made on (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimized structures.
   









 Calc (1)
 Calc (2)
 Expt [1]
   







 Xaa
  - 2.7
 + 2.3
- 10.9(33)

 Xbb - Xcc
307.1
314.6
298.5(59)

 Xbb
158.9
156.2
154.7(34) *

 Xcc -
 156.2
 -
 158.5 -
 143.8(34) *

|Xab|
176.6
182.2



 







RMS
8.9 (8.7 %)
11.4 (11.1 %)



RSD
1.1 (0.9 %)
  1.1 (0.9 %)



 







 Xxx -
 116.1
 -
 118.5



 Xyy -
 156.2
 -
 158.5



 Xzz
272.3
277.0



 ETA
0.147
0.144



 Øz,a
122.7
123.6



 Øz,OD
121.1
122.1



 Øz,OD
    1.6
    1.5



 








 








* Calculated here from Xaa and Xbb - Xcc.











 








Table 2.  2,4-Difluorophenol.  B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) structure parameters (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,5,B5,4,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,5,B7,4,A6,3,D5,0
 H,6,B8,5,A7,4,D6,0
 O,1,B9,6,A8,5,D7,0
 H,10,B10,1,A9,6,D8,0
 F,2,B11,1,A10,10,D9,0
 F,4,B12,3,A11,2,D10,0













  B3P86/6-31G(d,p) B3P86/6-31G(3d,3p)

   









 B1=1.39503824
 B2=1.3813862
 B3=1.38904951
 B4=1.38657997
 B5=1.39262848
 B6=1.08281726
 B7=1.08356462
 B8=1.08419543
 B9=1.35552694
 B10=0.96651091
 B11=1.35298209
 B12=1.34325964
 A1=122.92045181
 A2=117.2748366
 A3=121.91853237
 A4=119.29229235
 A5=121.14639109
 A6=119.54618315
 A7=120.98480504
 A8=120.66447259
 A9=107.62963533
 A10=116.64205918
 A11=118.62768261
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.
  B1=1.39219718
 B2=1.37988496
 B3=1.3862064
 B4=1.38354649
 B5=1.39013624
 B6=1.08234427
 B7=1.08295369
 B8=1.08357169
 B9=1.35422599
 B10=0.96444473
 B11=1.3510394
 B12=1.34309152
 A1=123.01144176
 A2=117.09013942
 A3=122.14896348
 A4=119.14224033
 A5=121.24592729
 A6=119.58465275
 A7=120.84593091
 A8=120.28893496
 A9=108.283857
 A10=116.95213217
 A11=118.48711841
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=0.
 D10=180.


 








 














Table 3.  2,4-Difluorophenol-OD.  Rotational Constants (MHz).








B3P86/
 B3P86/



6-31G(d,p)
 6-31G(3d,3p)
 Expt [1]







A
    3152.
    3150.
 3125.38579(44)

B
    1261.
    1266.
 1261.749784(48)

C
      901.
      903.
   898.927184(27)























[1] K.P.R.Nair, D.Dewald, D.Wachsmuth, and J.-U.Grabow, J.Mol.Spectrosc. 335,23(2017).

 








 








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Molecules/Deuterium




 








 













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Last Modified 13 Jan 2017