CH2=CH-CCH
















 









Deuterium


Nuclear Quadrupole Coupling Constants


in Vinyl Acetylene



 








 








 








Deuterium nqcc's were measured in mono- and di-deuterated vinyl acetylene by Thorwirth et al. [1], which authors also determined an reSE structure.  Calculation of the deuterium nqcc's was made here on  this structure.   These latter are compared with the experimental values in Tables 1 and 2.  Structure parameters are given in Z-matrix format in Table 3.

 


















Vinyl Acetylene:  Atomic Numbering


 












 








 








   

 

 



Table 1.  Deuterium nqcc's in mono-deuterated  CH2=CH-CCH (kHz).  Calculation was made on the reSE structure.
   










 Calc.
 Expt. [1]
   







D(5)
Xaa
- 88.0

- 83.8(23)



Xbb
189.4

183.2(32)










D(6)
Xaa
166.8

161.0(21)


  Xbb
- 64.6

- 54.4(94)










D(7)
Xaa
- 78.6

- 75.0(24)


  Xbb
180.2

175.8(35)










D(8)
Xaa
197.1

192.5(24)



Xbb
- 88.7

- 76.8(80)


 







 








 









   

 

 



Table 2.  Deuterium nqcc's in di-deuterated  CH2=CH-CCH (kHz).  Calculation was made on the reSE structure.
   










 Calc.
 Expt. [1]
   







D(5)
Xaa
- 86.8

- 80.2(34)



Xbb
188.3

178.3(56)


D(8)
Xaa
193.7

188.5(23)


  Xbb
- 85.3












D(6)
Xaa
168.9




  Xbb
- 66.6




D(8)
Xaa
196.7

188.5(35)



Xbb
- 885












D(7)
Xaa
- 77.1

- 72.8(45)



Xbb
178.7

161.5(88)


D(8)
Xaa
199.3

192.4(22)


  Xbb
- 90.9

- 94.(14)











 












Table 3.  Vinyl Acetylene:  Molecular structure parameters, reSE [1] ( and degrees).




  C
C 1 R1
C 2 R2 1 A1
C 3 R3 2 A2 1 D1
H 1 R4 2 A3 3 D2
H 1 R5 2 A4 3 D3
H 2 R6 1 A5 5 D4
H 4 R7 3 A6 2 D5






R1 1.3381
R2 1.4267
R3 1.2072
R4 1.0798
R5 1.0798
R6 1.0819
R7 1.0617
A1 123.33
A2 -178.48
A3 121.21
A4 120.51
A5 120.07
A6 -179.21
D1 0.
D2 0.
D3 180.
D4 180.
D5 0.




 








 








[1] S.Thorwirth, M.E.Harding, J.B.Dudek, and M.C.McCarthy, J.Mol.Spctrosc. 350,10(2018).

 








 








Table of Contents




Molecules/Deuterium




 








 













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Last Modified 9 Aug 2019