




















CH_{3}CH_{2}Cl 
PDF




































Chlorine 



Nuclear
Quadrupole Coupling Constants 



in Ethyl Chloride 

































Chlorine nqcc's in ethyl chloride and a substitution molecular structure were
determined by Hayashi and Inagusa [1]. Calculation of the nqcc's
was made here on this structure. Calculated and experimental
nqcc's are compared in Tables 1 and 2. Structure parameters are
given in Table 3. 












Calculation was made also on molecular
structures derived ab initio, with correction by the methods of the
Lille team: Results. 












In Tables 1 and 2, 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 nqcc's. 












Subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc yaxis is chosen coincident with the
inertia caxis, these are perpendicular to the molecular symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (X_{xx}  X_{yy})/X_{zz}. 































Table 1. ^{35}Cl nqcc's in CH_{3}CH_{2}Cl (MHz). Calculation was made on the substitution molecular structure of Hayashi
and Inagusa et al. [1]. 













Calc. 

Expt. [1] 










^{35}Cl 
X_{aa} 
 
49.59 
 
49.29(9) 



X_{bb} 

13.70 

13.65 



X_{cc} 

35.89 

35.64 



X_{ab} 

42.85 













RMS 

0.23 (0.70 %) 





RSD 

0.49 (1.1 %) 













X_{xx} 

35.32 

35.34 * 



X_{yy} 

35.89 

35.64 



X_{zz} 
 
71.22 
 
70.98 



ETA 

0.008 

0.004 



Ø_{z,a} 

26.78 

26.85 



Ø_{a,CCl} 

25.96 

25.96 



Ø_{z,CCl} 

0.82 

0.89 






















* Calculated here from the experimental diagonal
nqcc's and the calculated offdiagonal nqcc. 































Table 2. ^{37}Cl nqcc's in CH_{3}CH_{2}Cl (MHz). Calculation was made on the substitution molecular structure of Hayashi
and Inagusa et al. [1]. 













Calc. 

Expt. [1] 










^{37}Cl 
X_{aa} 
 
39.29 
 
39.11(8) 



X_{bb} 

11.00 

10.94 



X_{cc} 

28.29 

28.16 



X_{ab} 

33.62 













RMS 

0.13 (0.50 %) 





RSD 

0.44 (1.1 %) 













X_{xx} 

27.84 

27.83 * 



X_{yy} 

28.29 

28.16 



X_{zz} 
 
56.13 
 
56.00 



ETA 

0.008 

0.006 



Ø_{z,a} 

26.60 

26.67 



Ø_{a,CCl} 

25.79 

25.79 



Ø_{z,CCl} 

0.82 

0.88 






















* Calculated here from the experimental diagonal
nqcc's and the calculated offdiagonal nqcc. 















Table 3. Molecular structure parameters, r_{s
}[1] (Å and degrees). Parameters derived from the substitution coordinates given in [1]. 




C(1)Cl 
1.789 
ZMatrix 
C(1)C(2) 
1.520 

C(1)H 
1.089 

C(2)H_{s} 
1.092 

C(2)H_{a} 
1.092 

CCCl 
111.02 

HC(1)Cl 
106.54 

C(2)C(1)H 
111.61 

HC(1)H 
109.26 

C(1)C(2)H_{s} 
109.27 

C(1)C(2)H_{a} 
110.44 

H_{s}C(2)H_{a} 
109.23 

H_{a}C(2)H_{a} 
108.21 























[1] M.Hayashi and T.Inagusa, J.Mol.Struct. 220,103(1990). 












W.Stahl, H.Dreizler, and M.Hayashi, Z.Naturforsch. 38a,1010(1983).























CH_{3}Cl 
CH_{3}CCl_{3} 
CH_{3}CH_{2}Br 
CH_{3}CH_{2}CN 


CF_{2}ClCH_{2}F 
CF_{2}ClCH_{3} 
CF_{2}ClCHF_{2} 
CF_{2}ClCF_{3} 


CH_{2}ClCHF_{2} 
CH_{2}ClCH_{2}F 
CH_{3}SiH_{2}Cl 
CH_{3}GeH_{2}Cl 


CH_{2}ClCF_{3} 




























Table of Contents 





Molecules/Chlorine 






























CH3CH2Cl.html 






Last
Modified 13 July 2004 









