C6H5NO2









 





 





 













Nitrogen


Nuclear Quadrupole Coupling Constants

in Phthalimide

 








 








Nitrogen nqcc's in phthalimide were determined by Pejlovas et al. [1].  Calculation of the nitrogen nqcc's was made here on a molecular structures given by MP2/6-311++G(d,p) optimization and by  B3LYP/6-311++G(d,p) optimization.  These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.  Calculated and experimental rotational constants are given 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.

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

 








 








   







Table 1.  14N nqcc's in Phthalimide (MHz).  Calculation was made on the MP2 and B3LYP optimized structures.

   









Calc MP2
Calc B3LYP
Expt [1]
   







Xaa
1.788
1.803
1.813(7)

Xbb
1.564
1.535
1.566(9)

Xcc -
 3.352
 -
 3.338
 -
 3.379(9)

 







RMS
0.021 (0.93 %)
0.030 (1.3 %)



RSD
0.030 (1.3 %) 0.030 (1.3 %)


 







Xxx
1.564
1.535



Xyy
1.788
1.803



Xzz -
 3.352 -
 3.338



ETA
0.0670
0.0803



 








 







 
 


Table 2.  Phthalimide.  Structure parameters (Å and degrees).
 



MP2/6-311++G(d,p) optimization.

B3LYP/6-311++G(d,p) optimization.





 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,1,B5,2,A4,3,D3,0
 C,1,B6,6,A5,5,D4,0
 N,7,B7,1,A6,6,D5,0
 C,8,B8,7,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 H,4,B10,3,A9,2,D8,0
 H,5,B11,4,A10,3,D9,0
 H,6,B12,1,A11,2,D10,0
 O,7,B13,1,A12,6,D11,0
 H,8,B14,7,A13,1,D12,0
 O,9,B15,8,A14,7,D13,0









MP2/6-311++G(d,p) B3LYP/6-311++G(d,p)




 B1=1.39851041
 B2=1.3921614
 B3=1.40308865
 B4=1.40648153
 B5=1.3921614
 B6=1.49560708
 B7=1.40145739
 B8=1.40145739
 B9=1.08632746
 B10=1.08661373
 B11=1.08661373
 B12=1.08632746
 B13=1.21319593
 B14=1.0121981
 B15=1.21319593
 A1=121.60964981
 A2=117.24527077
 A3=121.14507941
 A4=121.60964981
 A5=129.93575264
 A6=104.74505089
 A7=113.60070311
 A8=120.96481085
 A9=119.63691564
 A10=119.21800495
 A11=120.96481085
 A12=129.07606445
 A13=123.19964844
 A14=126.17888465
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=0.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=0.
 D12=180.
 D13=180.
  B1=1.39519118
 B2=1.38575228
 B3=1.39841202
 B4=1.39883226
 B5=1.38575228
 B6=1.49576803
 B7=1.40113536
 B8=1.40113536
 B9=1.08331613
 B10=1.08394564
 B11=1.08394564
 B12=1.08331613
 B13=1.20709274
 B14=1.01017186
 B15=1.20709274
 A1=121.4938447
 A2=117.41669708
 A3=121.08945822
 A4=121.4938447
 A5=130.02466917
 A6=104.76841899
 A7=113.50018975
 A8=120.95334539
 A9=119.58934883
 A10=119.32119295
 A11=120.95334539
 A12=129.37904715
 A13=123.24990512
 A14=125.85253386
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=0.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=0.
 D12=180.
 D13=180.







 








 






Table 3.  Phthalimide.  Rotational Constants (MHz).
 







MP2/6-311++G(d,p) optimization.

B3LYP/6-311++G(d,p) optimization.
 







 
MP2
B3LYP
   Expt. [1]









A
1732
 1744
1745.6655(10)

B
1194
 1197
1199.33090(57)

C
  707
   710
   711.08644(31)










 








 








[1] A.M.Pejlovas, W.Lin, O.Oncer, and S.G.Kukolich, J.Mol.Spectrosc. 317,59(2015).

 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 16 Aug 2015