CH2=C(Cl)CF3



























 







Chlorine


Nuclear Quadrupole Coupling Constants


in 2-Chloro-3,3,3-trifluoropropene


 








 








 








Calculation of the chlorine nqcc tensors in 2-chloro-3,3,3-trifluoropropene was made on a ropt and ~re molecular structures, where ropt is given by MP2/aug-cc-pVTZ(G03) optimization and ~re is ropt but with empirically corrected CCl, C-C, C=C, and CF bond lengths.   Calculated nqcc's are compared with the experimental results of Marshall et al. [1] in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.

 








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.  (degrees) is the angle between its subscripted parameters.


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 for the B1LYP/TZV(3df,2p) model for calculation of the chlorine efg's/nqcc's. 

 








 








 
   








Table 1. 35Cl nqcc's in 2-Chloro-3,3,3-trifluoropropene (MHz).  Calculation was made on ropt and ~re molecular strcutures.
   










Calc ropt
Calc ~re
Expt. [1]
   








Xaa - 34.34 - 34.09 -
34.0275(33)


Xbb
  0.22

  0.16

- 0.5169(34)


Xcc
34.12
33.93
34.5443(31)


|Xab|
55.44
55.26
54.88(36)


 







RMS
0.52 (2.3 %)

0.53 (2.3 %)




RSD
0.49 (1.1 %)
0.49 (1.1 %)



 







Xxx
41.01
40.89



Xyy
34.12
33.93



Xzz - 75.13 - 74.82



ETA - 0.0918 - 0.0930



z,a
36.34
36.39



a,CCl
37.27
37.32



z,CCl
  0.93
  0.93




 








 








 








   








Table 2. 37Cl nqcc's in  2-Chloro-3,3,3-trifluoropropene (MHz).  Calculation was made on ropt and ~re molecular strcutures.
   










Calc ropt
Calc ~re
Expt. [1]
   








Xaa - 28.06 -
27.87 -
27.8185(35)


Xbb
  1.17

  1.13

  0.5818(39)


Xcc
26.89
26.74
27.2366(33)


|Xab|
43.37
43.23
42.70(59)


 







RMS
0.42 (2.3 %)

0.43 (2.3 %)




RSD
0.44 (1.1 %)
0.44 (1.1 %)



 








 








 












Table 3.  2-Chloro-3,3,3-trifluoropropene:  Structure parameters, ropt and ~re  ( and degrees).  Approximate equilibrium bond lengths (~re) are given in parentheses.
 



 H
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,2,B4,1,A3,3,D2,0
 Cl,3,B5,2,A4,1,D3,0
 F,4,B6,3,A5,2,D4,0
 F,4,B7,3,A6,2,D5,0
 F,4,B8,3,A7,2,D6,0
      Variables:
 B1=1.07870488
 B2=1.32989702            (1.3262)
 B3=1.50518458            (1.5038)
 B4=1.07872322
 B5=1.72170117            (1.7185)
 B6=1.33867542            (1.3326)
 B7=1.33963588            (1.3336)
 B8=1.33963588            (1.3336)
 A1=119.60597027
 A2=123.19258914
 A3=119.7764745
 A4=123.29130733
 A5=111.2644636
 A6=111.26037743
 A7=111.26037743
 D1=0.
 D2=180.
 D3=180.
 D4=0.
 D5=120.07727842
 D6=-120.07727842







 













Table 4.  2-Chloro-3,3,3-trifluoropropene:  Rotational Constants (MHz).  35Cl species.
 





 ropt  ~re    Expt. [1]






A 3276. 3298. 3277.25411(17)

B 1791. 1800. 1787.05785(98)

C 1453. 1460. 1450.057320(81)


 








 








[1] M.D.Marshall, H.O.Leung, M.A.Wronkovich, M.E.Tracy, L.Hoque, A.M.Randy-Cofie, and  A.K.Dao, Abstract TC07, 72nd ISMS, Champaign-Urbana, Illinois, 2017.


 








 








2-Chloropropene
1-Chloro-3,3,3-trifluoropropene


 








 








Table of Contents




Molecules/Chlorine




 








 













2ClCF3Propene.html






Last Modified 20 Aug 2017