C5H9NO





















 




 









Nitrogen


Nuclear Quadrupole Coupling Constants


in 4-Piperidone


 








 








 








Calculation was made of the N nqcc tensor in 4-piperidone on roptstructures given by B3P86/6-31G(3d,3p) and MP2/6-311+G(3d,3p) optimization.  These calculated nqcc tensors are shown in Table 1.  Structure parameters are given 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; x,y,z to principal axes of the nqcc tensor.  Ø (degrees) is angle between its subscripted parameters.

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 for the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








  








   







Table 1. 14N nqcc tensors in 4-Piperidone (MHz).  Calculation was made on Calc (1) =  B3P86/6-31G(3d,3p) and Calc (2) = MP2/6-311+G(2d,2p) optimized structures.

 









Calc (1)
Calc (2)
Expt.
   







Xaa
2.273
2.240



Xbb
2.780
2.787



Xcc -
 5.052
 -
 5.027



|Xac|
0.310
0.077



 







RMS







RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
2.286
2.241



Xyy
2.780
2.787



Xzz -
 5.065
 -
 5.028



ETA
0.0975
0.109



Øz,a
87.58
89.39



Øa.NH







Øz,NH







 







   








 








 

Table 2.  4-Piperidone.  Structure parameters, ropt (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
 N,5,B5,4,A4,3,D3,0
 O,3,B6,2,A5,1,D4,0
 H,6,B7,3,A6,7,D5,0
 H,5,B8,4,A7,3,D6,0
 H,5,B9,4,A8,3,D7,0
 H,4,B10,3,A9,2,D8,0
 H,4,B11,3,A10,2,D9,0
 H,2,B12,1,A11,6,D10,0
 H,2,B13,1,A12,6,D11,0
 H,1,B14,6,A13,5,D12,0
 H,1,B15,6,A14,5,D13,0




B3P86/6-31G(3d,3p) MP2/6-311+G(2d,2p)

 B1=1.53087377
 B2=1.51254432
 B3=1.51254432
 B4=1.53087377
 B5=1.45421011
 B6=1.2101964
 B7=1.01326538
 B8=1.10515065
 B9=1.09308543
 B10=1.09133087
 B11=1.09681563
 B12=1.09133087
 B13=1.09681563
 B14=1.09308543
 B15=1.10515065
 A1=110.98006174
 A2=114.94801246
 A3=110.98006174
 A4=109.31799746
 A5=122.52442329
 A6=160.52349519
 A7=108.79093033
 A8=109.90516554
 A9=108.83166964
 A10=107.64092913
 A11=112.13093826
 A12=108.43376583
 A13=109.01341034
 A14=112.52614466
 D1=-45.84832645
 D2=45.84832645
 D3=-53.38383773
 D4=133.52162169
 D5=0.
 D6=69.85237138
 D7=-172.99387325
 D8=169.70175796
 D9=-72.661853
 D10=175.33210496
 D11=-64.64624564
 D12=174.98572609
 D13=56.1358981
  B1=1.53146035
 B2=1.51249135
 B3=1.51249135
 B4=1.53146035
 B5=1.46130063
 B6=1.2210706
 B7=1.01062324
 B8=1.09846769
 B9=1.08703427
 B10=1.08627315
 B11=1.09045821
 B12=1.08627315
 B13=1.09045821
 B14=1.08703427
 B15=1.09846769
 A1=109.73907292
 A2=114.44750518
 A3=109.73907292
 A4=108.94807974
 A5=122.76091138
 A6=158.90020778
 A7=108.78726392
 A8=110.05753025
 A9=109.10976363
 A10=108.37231508
 A11=111.89817112
 A12=108.20663786
 A13=108.98959879
 A14=112.18061786
 D1=-49.88509501
 D2=49.88509501
 D3=-55.54775199
 D4=128.15005366
 D5=0.
 D6=67.02762565
 D7=-174.9935031
 D8=172.81903562
 D9=-68.08109569
 D10=176.81935312
 D11=-62.52134851
 D12=174.48369929
 D13=55.10112758
 



 














Table 3.  4-Piperidone.  Rotational constants (MHz), dipole moments (D).  Calc (1) =  B3P86/6-31G(3d,3p) and Calc (2) = MP2/6-311+G(2d,2p) optimized structures.
 




 

 Calc (1)
  Calc (2)  Expt








A    4470.
    4437.


B    2540.
    2559.


C    1787.
    1809.


 




|µa| *
    3.45
    3.44


|µc| *
    0.02
    0.04


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


 








 








Piperidine
2-Piperidone 1-Methyl-4-Piperidone


 








 








Table of Contents




Molecules/Nitrogen




 








 













4Piperidone.html






Last Modified 27 May 2016