C13H9N





 








 








Nitrogen

Nuclear Quadrupole Coupling Constants

in N-Cyclopropylformamide

 


















Microwave spectra of cis and trans conformers of N-cyclopropylformamide were investigated by   Samdal et al. [1].  Quadrupole splittings, however, were not resolved.











cis
 trans

















 








Calculation of the nitrogen nqcc tensors were made here on molecular ropt structures given by HF/6-311++G(3df,3pd) optimization.  These nqcc's are shown in Tables 1 and 2.  Optimized structure parameters are given in Table 3, rotational constants in Table 4.

 








In Tables 1 and 2, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.

 








 








 
 





Table 1.  Nitrogen nqcc's in cis-N-cyclopropylformamide (MHz).  Calculation was made on a molecular structure given by HF/6-311++G(3df,3pd) optimization. 
 
 








Calc.
Expt.
 







14N Xaa
1.533




Xbb
1.673




Xcc -
 3.206




Xab
0.094




Xac -
 1.557




Xbc
1.390












RSD
0.030(1.3 %)




 






Xxx
1.699




Xyy
2.299




Xzz -
 3.998




 






 








 








 
 





Table 2.  Nitrogen nqcc's in trans-N-cyclopropylformamide (MHz).  Calculation was made on a molecular structure given by HF/6-311++G(3df,3pd) optimization. 
 
 








Calc.
Expt.
 







14N Xaa
1.843




Xbb
1.577




Xcc -
 3.420




Xab
0.103




Xac -
 1.606




Xbc
1.167












RSD
0.030(1.3 %)




 






Xxx
1.731




Xyy
2.374




Xzz -
 4.105




 






 








 








 




Table 3. N-Cyclopropylformamide.  HF/6-311++G(3df,3pd) optimized structure parameters (Å and degrees).
 





cis








 C
 C,1,B1
 C,1,B2,2,A1
 H,1,B3,3,A2,2,D1,0
 H,1,B4,3,A3,2,D2,0
 H,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,3,B7,1,A6,2,D5,0
 N,3,B8,1,A7,2,D6,0
 C,9,B9,3,A8,1,D7,0
 H,9,B10,3,A9,1,D8,0
 O,10,B11,9,A10,3,D9,0
 H,10,B12,9,A11,3,D10,0















 B1=1.49740898
 B2=1.48863716
 B3=1.07160743
 B4=1.07213922
 B5=1.07338905
 B6=1.07247677
 B7=1.07380117
 B8=1.42832263
 B9=1.34820442
 B10=0.99127722
 B11=1.18694361
 B12=1.09176671
 A1=59.99595254
 A2=117.11018225
 A3=117.59718718
 A4=117.62723388
 A5=118.84345746
 A6=116.90493263
A7=119.11431743
A8=122.86514522
A9=118.32549356
A10=125.55143966
A11=112.38906355
D1=-108.06107553
D2=108.81924367
D3=-107.46952783
D4=107.16700238
D5=-107.80912355
D6=107.27843875
D7=77.82653894
D8=-117.07973393
D9=-5.68819635
D10=174.95227081

 




 




trans








 C
 C,1,B1
 C,1,B2,2,A1
 H,1,B3,3,A2,2,D1,0
 H,1,B4,3,A3,2,D2,0
 H,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,3,B7,1,A6,2,D5,0
 N,3,B8,1,A7,2,D6,0
 C,9,B9,3,A8,1,D7,0
 H,9,B10,3,A9,1,D8,0
 O,10,B11,9,A10,3,D9,0
 H,10,B12,9,A11,3,D10,0














 B1=1.49466572
 B2=1.49557676
 B3=1.07215874
 B4=1.07240797
 B5=1.07252995
 B6=1.07232281
 B7=1.07536701
 B8=1.42578599
 B9=1.34907145
 B10=0.99421532
 B11=1.18789422
 B12=1.09033725
 A1=59.89846706
 A2=117.49755329
 A3=117.71857772
 A4=117.5040433
 A5=118.6174978
  A6=116.50621007
 A7=119.09213146
 A8=123.69466053
 A9=118.5321338
 A10=124.73043064
 A11=113.05654209
 D1=-107.47951165
 D2=108.69456501
 D3=-107.15165834
 D4=107.35499203
 D5=-106.50040098
 D6=107.73561005
 D7=65.93878363
 D8=-131.54414666
 D9=169.77252514
 D10=-11.23184945

 





 








 



Table 4.  N-Cyclopropylformamide.  Rotational Constants (MHz).  Calc = HF/6-311++G(3df,3pd) ropt.







  Calc.
   Expt. [1]





         cis A
   9378.
 8999.0439(27)

B
   2426.
 2450.13114(99)

C
   2094.
 2101.4817(10)





        trans A
 12820.
 12298.34(84)

B
   1929.
 1917.2153(26)

C
   1806.
 1796.1162(25)



  








[1] S.Samdal, H.Møllendal, and J.-C.Guillemin, J.Phys.Chem. A 119,3375(2015).

 








 








N-Methylformamide
N-Ethylformamide N-Methylacetamide
 Formamide











 








Table of Contents




Molecules/Nitrogen




 








 













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Last Modified 26 May 2016