(CH3)3C-C≡C-Cl
























 





 









Chlorine


Nuclear Quadrupole Coupling Constants

in tert-Butylchloroacetylene


 








 








 


 





Chlorine nuclear quadrupole coupling constants in (CH3)3C-C≡C-Cl were determined by Bodenseh et al. [1].

 








Calculation of the nqcc's was made here on an ropt molecular structure given by MP2/6-311+G(3df,3pd) optimization, and on an this same structure but with empirically corrected approximate equilibrium bond lengths for CC and CCl bonds (~re).  These calculated nqcc's are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.


 








 








   








Table 1.  Chlorine nqcc's in (CH3)3C-C≡C-Cl (MHz).  Calculation was made on ropt and ~re structures.
   










Calc /ropt
Calc /~re
Expt [1]
   








eQq (35Cl)
-
79.39 -
79.64 -
79.5(30)

eQq (37Cl) - 62.53 - 62.77 - 65.1(65)

 








 








 








 
 



Table 2.  (CH3)3C-C≡C-Cl  Molecular structure parameters ( and degrees): ropt and ~re.
 




       ropt        ~re







 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 C,2,B5,1,A4,4,D3,0
 C,2,B6,1,A5,6,D4,0
 H,6,B7,2,A6,1,D5,0
 H,6,B8,2,A7,1,D6,0
 H,6,B9,2,A8,1,D7,0
 H,7,B10,2,A9,1,D8,0
 H,7,B11,2,A10,1,D9,0
 H,7,B12,2,A11,1,D10,0
 C,2,B13,1,A12,7,D11,0
 C,14,B14,7,A13,2,D12,0
 Cl,15,B15,7,A14,2,D13,0
 C             
 C,1,B1
 H,1,B2,2,A1.
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,4,D2,0
 C,2,B5,1,A4,4,D3,0
 C,2,B6,1,A5,6,D4,0
 H,6,B7,2,A6,1,D5,0
 H,6,B8,2,A7,1,D6,0
 H,6,B9,2,A8,1,D7,0
 H,7,B10,2,A9,1,D8,0
 H,7,B11,2,A10,1,D9,0
 H,7,B12,2,A11,1,D10,0
 C,2,B13,1,A12,7,D11,0
 C,14,B14,1,A13,2,D12,0
 Cl,15,B15,1,A14,2,D13,0













 B1=1.53213312
 B2=1.08933808
 B3=1.08933777
 B4=1.0910081
 B5=1.53213312
 B6=1.53213312
 B7=1.08933777
 B8=1.0910081
 B9=1.08933808
 B10=1.0910081
 B11=1.08933808
 B12=1.08933777
 B13=1.46392243
 B14=1.21725286
 B15=1.63604146
 A1=110.68344433
 A2=110.68345743
 A3=109.6248866
 A4=109.6621883
 A5=109.6621883
 A6=110.68345743
 A7=109.6248866
 A8=110.68344433
 A9=109.6248866
 A10=110.68344433
 A11=110.68345743
 A12=109.27957115
 A13=143.71420911
 A14=155.59256975
 D1=120.29568024
 D2=-119.8521054
 D3=-59.61879784
 D4=-120.47083179
 D5=179.91037037
 D6=-60.23741527
 D7=59.61469013
 D8=60.23341651
 D9=-179.91447808
 D10=-59.61879784
 D11=-119.76458411
 D12=180.
 D13=180.
B1=1.5295
B2=1.08933816
B3=1.08933786
B4=1.09100818
B5=1.5295
B6=1.5295
B7=1.08933786
B8=1.09100818
B9=1.08933816
B10=1.09100818
B11=1.08933816
B12=1.08933786
B13=1.4646
B14=1.2068
B15=1.6392
A1=110.68344435
A2=110.68345770
A3=109.62488637
A4=109.66218840
A5=109.66218840
A6=110.68345770
A7=109.62488637
A8=110.68344435
A9=109.62488637
A10=110.68344435
A11=110.68345770
A12=109.27957105
A13=143.75855066
A14=155.55750532
D1=120.29568068
D2=119.85221417
D3=-59.61879748
D4=-120.47083203
D5=179.91037049
D6=-60.23741534
D7=59.61468982
D8=60.23341668
D9=-179.91447816
D10=-59.61879748
D11=-119.76458399
D12=-180.
D13=-180.










 








[1] H.-K.Bodenseh, R.Gegenheimer, J.Mennicke, and W.Zeil, Z.Naturforsch. 22A,523(1967).


 








 








HC≡CCl
CH3C≡CCl
HC≡C-C≡CCl



FC≡CCl
CF3C≡CCl












 








 









Table of Contents




Molecules/Chlorine




 








 













CH33CCCCl.html






Last Modified 5 Jan 2017