CF3CH2NH2
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 2,2,2-Trifluoroethylamine
	Calculation of the nitrogen nqcc tensors in 2,2,2-trifluoroethylamine (CF3CH2NH2 and CF3CH2ND2) was made here on structures obtained by MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimization.  These are compared with the experimental nqcc's in Tables 1 and 2. Molecular structure parameters are given in Table 3.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  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 of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen nqcc's.
	Table 1. 14N nqcc's in CF3CH2NH2 (MHz).  Calculation was made on  MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized structures.     Calc /VDZ Calc /VTZ Expt. [1]     Xaa - 1.516 - 1.527 - 1.375(3) Xbb - 0.241 - 0.264 - 0.261(3) Xcc 1.757 1.791 1.636(3) |Xab| 3.868 3.872   RMS 0.108 (9.9 %) 0.126 (11.5 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 3.042 3.027 Xyy 1.757 1.791 Xzz - 4.799 - 4.818 ETA - 0.268 - 0.256 Øz,a 40.32 40.36
	Table 2. 14N nqcc's in CF3CH2ND2 (MHz).  Calculation was made on  MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized structures.     Calc /VDZ Calc /VTZ Expt. [1]     Xaa - 1.311 - 1.322 - 1.232(4) Xbb - 0.446 - 0.469 - 0.427(7) Xcc 1.757 1.791 1.659(7) |Xab| 3.897 3.899   RMS 0.073 (6.6 %) 0.096 (8.7 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 3.042 3.027 Xyy 1.757 1.791 Xzz - 4.799 - 4.818 ETA - 0.268 - 0.256 Øz,a 41.83 41.88
	Table 3.  CF3CH2NH2 MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ optimized molecular structrue parameters (Å and degrees).  C  C,1,B1  F,1,B2,2,A1  F,1,B3,2,A2,3,D1,0  F,1,B4,2,A3,3,D2,0  H,2,B5,1,A4,3,D3,0  H,2,B6,1,A5,3,D4,0  N,2,B7,1,A6,3,D5,0  H,8,B8,2,A7,1,D6,0  H,8,B9,2,A8,1,D7,0   MP2/aug-cc-pVDZ  MP2/aug-cc-pVTZ  B1=1.51844594  B2=1.36259516  B3=1.3599202  B4=1.36259516  B5=1.10011385  B6=1.10011385  B7=1.45601872  B8=1.01992586  B9=1.01992586  A1=111.80893848  A2=111.6438165  A3=111.80893848  A4=107.0654602  A5=107.0654602  A6=114.68200269  A7=110.40209238  A8=110.40209238  D1=120.16744748  D2=-119.66510503  D3=-178.01264957  D4=-62.3222454  D5=59.83255252  D6=59.03012657  D7=-59.03012657  B1=1.51250425  B2=1.34577761  B3=1.34284306  B4=1.34577761  B5=1.08877844  B6=1.08877844  B7=1.44708201  B8=1.01217019  B9=1.01217019  A1=111.69540414  A2=111.33076503  A3=111.69540414  A4=107.05049657  A5=107.05049657  A6=114.741147  A7=110.71328562  A8=110.71328562  D1=120.11874738  D2=-119.76250524  D3=-177.88776459  D4=-62.34973018  D5=59.88125262  D6=59.51944012  D7=-59.51944012
	[1] Ch.Keussen and H.Dreizler, Z.Naturforsch. 46a, 527(1991).
	CH3NH2		CH3CH2NH2
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 30 Dec 2015