CF2NCl




 








Chlorine and Nitrogen

Nuclear Quadrupole Coupling Constants

in N-Chlorodifluoromethanimine

 







 
 
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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
 
RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
 
 
   






Table 1.  Nitrogen and Chlorine nqcc's in CF2N35Cl (MHz).  Calculation was made on the re structure [2].
   









Calc.
Expt. [1]
   





14N Xaa 3.754 3.355(42)
Xbb - 3.293 - 3.147(25)
Xcc - 0.461 - 0.208(24)
|Xab| 2.001
 
RMS 0.285 (13 %)
RSD 0.030 (1.3 %)
 
35Cl Xaa - 71.14 - 71.401(85)
Xbb   22.65   22.776(48)
Xcc   48.48   48.625(41)
|Xab|   65.48   62.85(101)
 
RMS 0.19 (0.39 %)
RSD 0.49 (1.1 %)
 
Xxx   56.30   54.22(81)
Xyy   48.48   48.625(41)
Xzz - 104.78 - 102.85(81)
ETA - 0.0756 - 0.0544(75)
Øz,a   27.20   26.58(22)
Øa,NCl   29.06
Øz,NCl     1.87
 
 
 
   






Table 2.  Nitrogen and Chlorine nqcc's in CF2N37Cl (MHz).  Calculation was made on the re structure [2].
   









Calc.
Expt. [1]
   





14N Xaa 3.754 3.240(69)
Xbb - 3.293 - 3.069(38)
Xcc - 0.461 - 0.171(43)
|Xab| 2.001
 
RMS 0.364 (17 %)
RSD 0.030 (1.3 %)
 
37Cl Xaa - 56.06 - 55.04(24)
Xbb 17.84 17.248(127)
Xcc 38.21 37.792(120)
|Xab| 51.61 48.50(146)
 
RMS 0.72 (2.0 %)
RSD 0.44 (1.1 %)
 
 
 
   






Table 3.  Nitrogen and Chlorine nqcc's in CF2N35Cl (MHz).  Calculation was made on the ro structure [1].
   









Calc.
Expt. [1]
   





14N Xaa 3.748 3.355(42)
Xbb - 3.310 - 3.147(25)
Xcc - 0.438 - 0.208(24)
|Xab| 2.037
 
RMS 0.279 (12 %)
RSD 0.030 (1.3 %)
 
35Cl Xaa - 71.92 - 71.401(85)
Xbb   23.06   22.776(48)
Xcc   48.86   48.625(41)
|Xab|   65.69   62.85(101)
 
RMS 0.37 (0.78 %)
RSD 0.49 (1.1 %)
 
Xxx   56.63   54.22(81)
Xyy   48.86   48.625(41)
Xzz - 105.49 - 102.85(81)
ETA - 0.0737 - 0.0544(75)
Øz,a   27.07   26.58(22)
Øa,NCl   28.9   28.92
Øz,NCl     1.9
 
   
 
   






Table 4.  Nitrogen and Chlorine nqcc's in CF2N37Cl (MHz).  Calculation was made on the ro structure [1].
   









Calc.
Expt. [1]
   





14N Xaa 3.748 3.240(69)
Xbb - 3.309 - 3.069(38)
Xcc - 0.438 - 0.171(43)
|Xab| 2.038
 
RMS 0.350 (16 %)
RSD 0.030 (1.3 %)
 
37Cl Xaa - 56.67 - 55.04(24)
Xbb 18.16 17.248(127)
Xcc 38.51 37.792(120)
|Xab| 51.78 48.50(146)
 
RMS 1.16 (3.1 %)
RSD 0.44 (1.1 %)
 
 
 
   






Table 5.  Nitrogen and Chlorine nqcc's in CF2N35Cl (MHz).  Calculation was made on the rz structure [3].
   









Calc.
Expt. [1]
   





14N Xaa 3.835 3.355(42)
Xbb - 3.155 - 3.147(25)
Xcc - 0.680 - 0.208(24)
|Xab| 2.108
 
RMS 0.389 (17 %)
RSD 0.030 (1.3 %)
 
35Cl Xaa - 71.59 - 71.401(85)
Xbb   22.62   22.776(48)
Xcc   48.97   48.625(41)
|Xab|   65.68   62.85(101)
 
RMS 0.25 (0.52 %)
RSD 0.49 (1.1 %)
 
Xxx   56.33   54.22(81)
Xyy   48.97   48.625(41)
Xzz - 105.31 - 102.85(81)
ETA - 0.0699 - 0.0544(75)
Øz,a   27.18   26.58(22)
Øa,NCl   29.1   28.92
Øz,NCl     1.9
 
 
 
   






Table 6.  Nitrogen and Chlorine nqcc's in CF2N37Cl (MHz).  Calculation was made on the rz structure [3].
   









Calc.
Expt. [1]
   





14N Xaa 3.834 3.240(69)
Xbb - 3.154 - 3.069(38)
Xcc - 0.680 - 0.171(43)
|Xab| 2.110
 
RMS 0.454 (21 %)
RSD 0.030 (1.3 %)
 
37Cl Xaa - 56.39 - 55.04(24)
Xbb 17,79 17.248(127)
Xcc 38.60 37.792(120)
|Xab| 51.78 48.50(146)
 
RMS 1.08 (2.9 %)
RSD 0.44 (1.1 %)
 
 
 
Table 7.  Molecular structure parameters (Å and degrees).
 
 re [2] ro [1] rz [3]
NCl 1.7048 1.713 1.745
CN 1.2563 1.254 1.273
CFc 1.3032 1.309 1.300
CFt 1.3002 1.309 1.300
NCFt 120.43 120.5 119.8
NCFc 129.07 129.0 127.2
CNCl 113.72 113.6 112.0
 
 
[1] P.Groner, J.R.Durig, D.D.DesMarteau, and S.-H.Hwang, J.Chem.Phys. 110,9411(1999).
[2] P.Groner and R.D.Warren, J.Mol.Struct. 599,323(2001).
[3] W.D.Anderson, M.C.L.Gerry, C.W.Bauknight Jr., and D.D.DesMarteau, J.Mol.Spectrosc. 122,56(1987).

 








 








CH2NH CF2NH CF2NF CF2NBr
NCl3 ClNCO ClNO
 

 








Table of Contents



Molecules/Chlorine
Molecules/Nitrogen
 

 













CF2NCl.html






Last Modified 22 Oct 2004