HCH3CN2



















 





 





Nitrogen


Nuclear Quadrupole Coupling Constants


in Methyldiazirine



 








 








The rotational spectra of HCH3NH2 and HCD3NH2 were assigned by Scharpen et al. [1].  Rotational constants, dipole moments, and nuclear quadrupole coiupling constants were measured.


 









Calculation of the 14N nqcc's in methyldiazirine was made here on molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimization.  These are compared with the experimental values in Tables 1 and 2.  Structure parameters are given in Table 3.  Rotational constants and dipole moments are compared in Table 4.












In Tables 1 and 2, 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 nitrogen efg's/nqcc's.






















   









Table 1.  Nitrogen nqcc's in HCH3CN2 (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized molecular structures.

   












Calc (1)

Calc (2)
Expt [1]
   









14N Xaa
0.039

0.042

0.48 0.8


Xbb -
2.367
-
2.370
-
2.53 0.4


Xcc
2.328

2.328

2.05 0.4

  Xab
0.530

0.530





Xac
2.112

2.102





Xbc -
0.324
-
0.328















RMS
0.31 (19 %)

0.31 (19 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 









 








 









   









Table 2.  Nitrogen nqcc's in HCD3CN2 (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized molecular structures.

   












Calc (1)

Calc (2)
Expt [1]
   









14N Xaa
0.134

0.136

0.20 0.8


Xbb -
2.367
-
2.370
-
2.36 0.4


Xcc
2.233

2.233

2.16 0.4

  Xab
0.523

0.523





Xac
2.161

2.151





Xbc -
0.336
-
0.335















RMS
0.06 (3.6 %)

0.06 (3.6 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 









 









 


Table 3.  HCH3CN2:  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ optimized molecular structure parameters ( and degrees).
 



 C
 N,1,B1
 N,2,B2,1,A1
 C,1,B3,2,A2,3,D1,0
 H,4,B4,1,A3,2,D2,0
 H,4,B5,1,A4,2,D3,0
 H,4,B6,1,A5,2,D4,0
 H,1,B7,2,A6,3,D5,0






     ropt(1)      ropt(2)
 




 B1=1.47738023
 B2=1.24782666
 B3=1.49350556
 B4=1.08937804
 B5=1.08937804
 B6=1.08826582
 B7=1.08016633
 A1=65.01944852
 A2=118.93644824
 A3=110.84656278
 A4=110.84656278
 A5=110.14208562
 A6=115.02242945
 D1=-104.92618382
 D2=148.71410065
 D3=-91.00939905
 D4=28.8523508
 D5=102.56060885
 B1=1.47981392
 B2=1.24870865
 B3=1.49379326
 B4=1.09005028
 B5=1.09005028
 B6=1.08885709
 B7=1.08011368
 A1=65.04450978
 A2=118.97419495
 A3=110.86507276
 A4=110.86507276
 A5=110.14097409
 A6=115.01243526
 D1=-104.93248036
 D2=148.70623915
 D3=-91.03781755
 D4=28.8342108
 D5=102.54022343



 








 








 



Table 4.  HCH3CN2:  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ  rotational constants (MHz), and B3PW91/6-311+G(df,pd) dipole moments (D).
 





 ropt(1) ropt(2)  Expt [1]






A
24214.
24187.
24382.30

B
  6893.
  6878.
  6817.96

C
  6530.
  6515.
  6485.35






|a|
  2.00
  2.00
  1.86

|c|   0.83
  0.83
  0.83

    2.16
  2.16
  2.03(7)


 








 








[1] L.H.Scharpen, J.E.Wollrab, D.P.Ames, and J.A.Merritt, J.Chem.Phys. 50(5),2063(1969).


 








 








Diazarine
Dimethyldiazirine
Chloromethyldiazirine






















Table of Contents




Molecules/Nitrogen




 








 













HCH3CN2.html






Last Modified 9 Jan 2017