(CH3)2NCl


















 





 








Chlorine and Nitrogen


Nuclear Quadrupole Coupling Constants

in Dimethylchloroamine


 








 








 








Cl nqcc's in (CH3)2NCl were determined by Durig et al. [1].

 








Calculation of the chlorine - and nitrogen - nqcc tensors was made here on ropt structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimization. These are compared with the experimental chlorine nqcc's in Table 1.  Calculated nitrogen nqcc's are given in Table 2.  Structure parameters in Z-matrix format are given in Table 3; rotational constants in Table 4.

 








In Tables 1 and 2, 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.

RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average experimental nqcc).  RSD is the residual standard deviation of calibration of the model for calculation of the efg's/nqcc's (see Chlorine, Nitrogen).


 








 








 








Table 1.  Cl nqcc's in (CH3)2NCl (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures.

 










Calc (1)

Calc (2)
Expt. [1]
 








Xaa (35Cl) - 82.47
-
82.24
- 81.86

Xbb
46.18

46.18

45.75

Xcc
36.29

36.06

36.11

|Xac|

36.90

37.21













RMS
0.45 (0.8 %)

0.33 (0.6 %)




RSD
0.49 (1.1 %)
0.49 (1.1 %)












Xxx
46.83
46.79




Xyy
46.18
46.18




Xzz - 93.01
-
92.97




ETA -
0.0069
-
0.0066




z,a
15.93

16.09




a,NCl
15.84

15.94




z,NCl
  0.09

  0.14













Xaa (37Cl) -
65.06
-
64.88
-
64.58

Xbb
36.39

36.39

36.06

Xcc
28.67

28.49

28.52

|Xac|
28.98

29.22




 








RMS

0.35 (0.8 %)

0.26 (0.6 %)




RSD

0.44 (1.1 %)
0.44 (1.1 %)



 









 








 








 








Table 2.  14N nqcc's in (CH3)2N35Cl (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized structures.

 










Calc (1)

Calc (2)
Expt.

 








Xaa

5.386

5.408




Xbb
1.015

0.957




Xcc -
6.401
-
6.365




|Xac|

1.518

1.569













RSD
0.030 (1.3 %)
0.030 (1.3 %)












Xxx
5.578

5.613




Xyy
1.015
0.957




Xzz -
6.593
-
6.570




ETA -
0.692
-
0.709




z,a
82.78

82.54




a,NCl
15.84

15.94




z,NCl
98.62

98.38




 









 









 









 

Table 3.  (CH3)2NCl  Structure parameters ( and degrees).  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ optimized structures.
 


 N
 C,1,B1
 C,1,B1,2,A1
 Cl,1,B3,3,A2,2,D1,0
 H,2,B4,1,A3,3,D2,0
 H,3,B4,1,A3,2,-D2,0
 H,2,B6,1,A5,3,D4,0
 H,3,B6,1,A5,2,-D4,0
 H,2,B8,1,A7,3,D6,0
 H,3,B8,1,A7,2,-D6,0




    ropt(1)     ropt(2)

 B1=1.45912403
 B3=1.73951558
 B4=1.08589362
 B6=1.08900071
 B8=1.09593626
 A1=110.5831514
 A2=107.61975208
 A3=109.32528053
 A5=107.16307364
 A7=112.37746748
 D1=-117.29202905
 D2=-178.30361883
 D4=63.63356621
 D6=-56.61366534
 B1=1.46072979
 B3=1.75093036
 B4=1.08674957
 B6=1.0899983
 B8=1.09645101
 A1=110.45478334
 A2=107.26987329
 A3=109.30155946
 A5=107.01033826
 A7=112.40481378
 D1=-116.60048708
 D2=-177.77419629
 D4=64.11884383
 D6=-56.01441634





 








 



Table 4.  (CH3)2N35Cl  Rotational constants (MHz):  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ optimized structures.
 





 ropt(1)  ropt(2) Expt. [1]






A  9116.
 9097.
8992.50(29)

B  5036.
 5006.
4967.38(2)

C  3528.
 3515.
3473.52(1)


 








 








[1] J.R.Durig, K.K.Chatterjee, N.E.Lindsay, and P.Groner, J.Am.Chem.Soc. 108,6903(1986).

 








 








CH3NH2 CH3NHCl NH2Cl (CH3)2NH

 








 








Table of Contents




Molecules/Chlorine




Molecules/Nitrogen




 








 













CH32NCl.html






Last Modified 8 May 2016