C7H5NO3S
















MP2/6-311++G(d,p)
B3PW91/6-31G(2d,2pd)



 




 








































Nitrogen


Nuclear Quadrupole Coupling Constants

in Saccharine


 








 








 








Nitrogen nqcc's in saccharine were determined by Alonso et al. [1].

 








Calculation of the nqcc's was made here on molecular structures derived by MP2/6-311++G(d,p) and B3PW91/6-31G(2d,2pd) optimization.  Calculated and experimental nqcc's are compared in Table 1. Structure parameters are given in Table 2, rotational constants in Table 3.

 








In Table 1, 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 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 efg's/nqcc's.


 








 








   








Table 1.   14N nqcc's in Saccharine (MHz).  Calculation was made on ropt structures given by (1) MP2/6-311++G(d,p) and (2) B3PW91/6-31G(2d,2pd) optimization.
   










Calc. (1)

Calc. (2)
Expt. [1]
   








Xaa
1.638
1.781
1.84(17)


Xbb
2.654
2.670
2.502(82)


Xcc - 4.292 - 4.451 -
4.340(82)


Xab
0.084
0.041



Xac -
0.469 -
0.161




Xbc -
0.053

0.027




 







RMS
0.145 (5.1 %)

0.121(4.2 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 







Xxx
1.667
1.783



Xyy
2.663
2.672



Xzz - 4.330 - 4.455



ETA
0.230
0.199



 








 








 








 



Table 2. Saccharine: MP2/6-311++G(d,p) and B3PW91/6-31G(2d,2pd) structure parameters (Ĺ 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,1,B5,2,A4,3,D3,0
 C,1,B6,6,A5,5,D4,0
 N,7,B7,1,A6,6,D5,0
 S,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
 O,9,B16,8,A15,7,D14,0







MP2/6-311++G(d,p)
B3PW91/6-31G(2d,2pd)







 B1=1.39481604
 B2=1.39263095
 B3=1.40110606
 B4=1.40602529
 B5=1.3959337
 B6=1.49203963
 B7=1.39921009
 B8=1.71180392
 B9=1.08599522
 B10=1.0863636
 B11=1.08620218
 B12=1.08623399
 B13=1.21374213
 B14=1.0158919
 B15=1.44802654
 B16=1.45212739
 A1=122.71125405
 A2=116.96649263
 A3=121.0211882
 A4=120.13915316
 A5=126.55387644
 A6=108.1159393
 A7=115.17754604
 A8=121.49013951
 A9=119.38652723
 A10=119.35334053
 A11=119.89872225
 A12=126.88457161
 A13=118.1448326
 A14=109.9534424
 A15=109.33355554
 D1=0.73985598
 D2=-0.28878322
 D3=-0.72340011
 D4=179.93651114
 D5=172.09134786
 D6=13.17085543
 D7=-179.34484465
 D8=179.66521876
 D9=-179.9212552
 D10=-179.97455548
 D11=-7.16313074
 D12=159.63368253
 D13=-124.27579117
 D14=102.2125338
 B1=1.38905014
 B2=1.3840395
 B3=1.39395675
 B4=1.39625273
 B5=1.38719688
 B6=1.48765903
 B7=1.38517004
 B8=1.6898956
 B9=1.08222371
 B10=1.08324881
 B11=1.08317222
 B12=1.08261705
 B13=1.2065979
 B14=1.00803942
 B15=1.4391562
 B16=1.43996699
 A1=122.30751615
 A2=117.19723367
 A3=121.08618242
 A4=120.32439525
 A5=126.28962971
 A6=107.88413054
 A7=116.91237661
 A8=121.47523204
 A9=119.31653835
 A10=119.43405734
 A11=119.64581575
 A12=127.1757865
 A13=121.65599539
 A14=109.92660226
 A15=109.75416629
 D1=0.16503426
 D2=-0.08527231
 D3=-0.1507777
 D4=179.82295787
 D5=178.47309458
 D6=2.7832739
 D7=-179.8944078
 D8=179.90546023
 D9=-179.99388617
 D10=-179.9560916
 D11=-1.475395
 D12=174.65526697
 D13=-115.61749255
 D14=111.13501539

 





 








 



Table 3.  Saccharine: Rotational Constants (MHz) MP2/6-311++G(d,p), B3PW91/6-31G(2d,2pd), and Experimental.






     MP2
B3PW91
   Expt. [1]






A   1280.   1294.
1298.4982(44)

B     861.     867.
  871.2573(29)

C     576.     578.
  579.46230(20)


 








 








[1] E.R.Alonso, I.León, L.Kolesnikova, and J.L.Alonso, J.Phys.Chem. A, 123(13),2756(2019)


 









E.R.Alonso, S.Mata, and J.L.Alonso, Abstract TE03, 72nd ISMS, Champaign-Urbana, Illinois, 2017.


 








 








Table of Contents




Molecules/Nitrogen




 








 













Saccharine.html






Last Modified 11 March 2019