Chloropyridines



 

 









Chlorine


Nuclear Quadrupole Coupling Constants


in the Chloropyridines


 








 

 





 








Collected here are the results of calculation of the chlorine nqcc's on B3P86/ 6-31G(3d,3p) optimized molecular structures of a number of substituted pyridines.
 

 








In the following Tables, Xzz (MHz) is the principal value of the nqcc tensor,
ETA = (Xxx - Xyy)/Xzz, and Øz,CCl (degrees) is the angle between the z-principal axis and the CCl bond axis.  CCl is the bond length (Å).
 








 









 
Table 1.  35Cl(2) nqcc's (MHz) and CCl bond length (Å) in monochloro-, dichloro-, chlorofluoro-, and pentachloro- substituted pyridines.
 
Xzz ETA Øz,CCl CCl
 
2-Monochloro- -70.85 -0.146 0.19 1.7401
 
2,3-Dichloro- -72.86 -0.188 1.50 1.7276
2,4-Dichloro- -71.64 -0.150 0.26 1.7358
2,5-Dichloro- -71.62 -0.144 0.17 1.7357
2,6-Dichloro- -71.75 -0.153 0.12 1.7331
 
2-Chloro-3-Fluoro- -73.19 -0.161 1.26 1.7272
2-Chloro-4-Fluoro- -71.67 -0.153 0.25 1.7350
2-Chloro-5-Fluoro- -71.89 -0.132 0.20 1.7373
2-Chloro-6-Fluoro- -71.86 -0.154 0.15 1.7337
 
Pentachloro- -74.49 -0.194 1.54 1.7200
 


   








  








 







 
Table 2.  35Cl(3) nqcc's (MHz) and CCl bond length (Å) in monochloro-, dichloro-, chlorofluoro-, and pentachloro- substituted pyridines.
 
Xzz ETA Øz,CCl CCl
 
3-Monochloro- -72.72 -0.079 0.19 1.7307
 
2,3-Dichloro- -74.91 -0.124 1.22 1.7200
3,4-Dichloro- -74.81 -0.112 0.89 1.7187
3,5-Dichloro- -73.46 -0.085 0.10 1.7274
3,6-Dichloro- -73.51 -0.076 0.19 1.7269
 
2-Fluoro-3-Chloro- -75.54 -0.104 1.01 1.7199
3-Chloro-4-Fluoro- -75.69 -0.092 0.84 1.7176
3-Chloro-5-Fluoro- -73.49 -0.088 0.15 1.7279
3-Chloro-6-Fluoro- -73.78 -0.065 0.19 1.7281
 
Pentachloro- -77.57 -0.163 0.15 1.7073
 
 
 
 
 
Table 3.  35Cl(4) nqcc's (MHz) and CCl bond length (Å) in monochloro-, dichloro-, chlorofluoro-, and pentachloro- substituted pyridines.
 
Xzz ETA Øz,CCl CCl
 
4-Monochloro- -72.08 -0.116    0 1.7297
 
2,4-Dichloro- -72.81 -0.123 0.08 1.7253
3,4-Dichloro- -74.10 -0.152 1.08 1.7169
 
2-Fluoro-4-Chloro- -72.82 -0.126 0.07 1.7248
3-Fluoro-4-Chloro- -74.95 -0.132 0.99 1.7167
 
Pentachloro- -76.87 -0.210    0 1.7052
 
 
  
 

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Last modified 16 Feb 2004