C4H3NO2































 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Maleimide



 








 








 








Nitrogen nqcc's in maleimide, as well as a best-fit molcular structure, were determined by Pejlovas et al. [1].  Calculation of the nqcc's was made here on this best-fit structure, and on an ropt structure given by B3LYP/cc-pVTZ optimization.  These are compared with the experimental nqcc's in Table 1.  Structure parameters are given in Z-matrix format in Table 2.


 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor.  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 nitrogen efg's/nqcc's

 








 








 
   









Table 1. Nitrogen nqcc's in Maleimide (MHz).  Calculation was made on best-fit and ropt structures.

   












Calc /best-fit
Calc /ropt
Expt. [1]
   









14N Xaa
1.598

1.588

1.6151(35) *



Xbb
1.948

1.924

1.9282(35) *



Xcc -
3.536
-
3.512
-
3.5434(35) *


 









RMS
0.012 (0.53 %)

0.024 (1.0 %)





RSD
0.030 (1.3 %)

0.030 (1.3 %)



 









 








* Calculated here from 1.5Xaa = 2.4227(53) and 0.25(Xbb - Xcc) = 1.3679(15) MHz using Kisiel's QDIAG program.












 








 


Table 2.  Maleimide.  Molecular structure parameters best-fit [1] and ropt = B3LYP/cc-pVTZ  optimization (Å and degrees).  Best-fit parameters derived from a,b,c coordinates given in Ref. [1].
 




                   N             
                   C  1  B1
                   C  2  B2  1  A1
                   C  3  B3  2  A2  1  D1
                   C  1  B4  2  A3  3  D2
                   H  1  B5  5  A4  4  D3
                   H  3  B6  2  A5  1  D4
                   H  4  B7  3  A6  2  D5
                   O  2  B8  1  A7  5  D6
                   O  5  B9  1  A8  2  D7










        Best-Fit
          ropt





   B1    1.38817949
   B2    1.49802181
   B3    1.37400010
   B4    1.38817949
   B5    1.00700007
   B6    1.07875585
   B7    1.07875585
   B8    1.20597397
   B9    1.20597397
   A1    106.17327903
   A2    107.96324007
   A3    111.72696181
   A4    124.13651910
   A5    122.75482704
   A6    129.28193289
   A7    126.39182142
   A8    126.39182142
   D1        0.00000000
   D2       -0.00000000
   D3    180.00000000
   D4    180.00000000
   D5    180.00000000
   D6    180.00000000
   D7   -180.00000000
   B1    1.39295086
   B2    1.50074709
   B3    1.33018629
   B4    1.39295086
   B5    1.00652807
   B6    1.07799513
   B7    1.07799513
   B8    1.20449212
   B9    1.20449212
   A1    105.14507453
   A2    108.97771454
   A3    111.75442184
   A4    124.12278908
   A5    121.76902325
   A6    129.25326220
   A7    126.40817071
   A8    126.40817071
   D1        0.00000000
   D2       -0.00000000
   D3    180.00000000
   D4    180.00000000
   D5    180.00000000
   D6    180.00000000
   D7   -180.00000000











 








 








[1]  A.M.Pejlovas, O.Oncer, L.Kang, and S.G.Kukolich, J.Mol.Spectrosc. 319,26(2016).


 









 








Pyrrole
Hydantoin




 








 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 12 Dec 2015