CH2Cl-CH2-CH2OH


















 





 





 









Chlorine



Nuclear Quadrupole Coupling Constants


in 3-Chloropropan-1-ol, Ggt



 








 








 








Calculation of the chlorine nqcc tensors in 3-Chloropropan-1-ol, Ggt was made here on an ropt structure given by MP2/6-311+G(3df,3pd) optimization with approximate equilibrium CC and CCl bond lengths.  These nqcc's are compared with experimental nqcc's [1] in Table 1.  Structure parameters are given in Table 2, rotational constants and dipole moments in Table 3.

 








In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RSD is the residual standard deviation of the calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 








   







Table 1.  Chlorine nqcc's in 3-Chloropropan-1-ol, Ggt (MHz).
   










Calc
Expt [1]

   







35Cl Xaa -
11.74                  ?

12.1(7)



Xbb
- 2.01                  ?

- 7.6(4)



Xcc
13.75




Xab -
42.11




Xac -
30.73





Xbc -
28.18




 







RSD
0.49 (1.1 %)



 







Xxx
34.27




Xyy
35.75




Xzz - 70.02




ETA
0.021




z,CCl





 






37Cl Xaa
- 9.80





Xbb
- 1.31





Xcc
11.11





Xab -
33.27





Xac -
24.20





Xbc -
21.93





 







RSD

0.44 (1.1 %)





 







 








 


















Table 2.  3-Chloropropan-1-ol, Ggt  MP2/6-311+G(3df,3pd) optimized structure parameters ( and degrees).  Approximate equilibrium CC and CCl bond lengths are given in parentheses.
 












 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 C,2,B4,1,A3,4,D2,0
 H,2,B5,1,A4,5,D3,0
 H,2,B6,1,A5,5,D4,0
 H,5,B7,2,A6,1,D5,0
 H,5,B8,2,A7,1,D6,0
 Cl,1,B9,2,A8,5,D7,0
 O,5,B10,2,A9,1,D8,0
 H,11,B11,5,A10,2,D9,0
      Variables:
 B1=1.51468202     (1.5129)
 B2=1.08533534
 B3=1.0858749
 B4=1.51266693     (1.5110)
 B5=1.09024336
 B6=1.09224579
 B7=1.09177946
 B8=1.09250787
 B9=1.78406914     (1.7886)
 B10=1.42347749
 B11=0.95918691
 A1=110.898632
 A2=111.22495785
 A3=112.90440591
 A4=109.92017566
 A5=107.71347
 A6=109.95015565
 A7=109.57969269
 A8=111.40021813
 A9=107.15169224
 A10=108.51616833
 D1=122.4064803
 D2=176.21559471
 D3=122.529618
 D4=-119.96666293
 D5=60.06011543
 D6=179.36650318
 D7=-65.0869719
 D8=-60.45047334
 D9=171.99393195

 











 








 









 



Table 3.  3-Chloropropan-1-ol, Ggt, 35Cl species.  Rotational constants (MHz) and dipole moments (D).






Calc
Expt [1]





A
7492.4
7533.57(3)

B
2116.6
2058.721(2)

C
1967.6
1919.209(2)

 



|a|
1.62
1.58

|b| 0.45


|c| 0.63




 









 








[1] M.J.Fuller, E.B.Wilson, and W.Caminati, J.Mol.Spectrosc. 96,131(1982).


 









H.M.Badawi and W.Frner, Spectrochimica Acta Part A 71,1095(2008).


 









 









1-Chloropropan-2-ol (m-ga)
2-Chloropropan-1-ol (g-ga)


1-Chloropropan-2-ol (h-gg) 2-Chloropropan-1-ol (g'-ga)

 








 








Table of Contents




Molecules/Chlorine




 








 













3Clpropan1ol.html






Last Modified 28 April 2013