C4NH8-C(=O)NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Prolinamide
	Investigation by Kuhls et al. [1] of the microwave spectrum of prolinamide produced identification - from among several possibilities - of the gas conformation.
	Calculation of the 14N nuclear quadrupole coupling constant tensors in prolinamide was made here on an ropt molecular structure of this conformer given by B3P86/6-31G(3d,3p) optimization.
	Calculated nqcc tensors are shown in Tables 1 and 2.  Structure parameters are given in Z-Matrix format in Table 3.  Rotational constants and dipole moments are given in Table 4.  Kraitchman [1] and ropt inertial axes coordinates of nitrogen are compared in Table 5.
	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.  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14Npro nqcc's in Prolinamide (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     14Npro Xaa 1.354 Xbb - 0.722 Xcc - 0.632 Xab - 2.401 Xac - 2.285 Xbc - 2.831   RSD 0.030 (1.3 %)   Xxx 2.152 Xyy 3.036 Xzz - 5.188 ETA 0.170
	Table 2.  14Nam nqcc's in Prolinamide (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     14Nam Xaa 1.030 Xbb 0.906 Xcc - 1.936 Xab - 0.411 Xac 1.780 Xbc 1.799   RSD 0.030 (1.3 %)   Xxx 1.376 Xyy 2.135 Xzz - 3.511 ETA 0.216
	Table 3.  Prolinamide.  B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees).  C  C,1,B1  N,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,2,B5,1,A4,5,D3,0  N,6,B6,2,A5,1,D4,0  O,6,B7,2,A6,1,D5,0  H,4,B8,3,A7,2,D6,0  H,4,B9,3,A8,2,D7,0  H,5,B10,4,A9,3,D8,0  H,5,B11,4,A10,3,D9,0  H,1,B12,2,A11,3,D10,0  H,1,B13,2,A12,3,D11,0  H,2,B14,1,A13,5,D12,0  H,7,B15,6,A14,2,D13,0  H,7,B16,6,A15,2,D14,0  H,3,B17,2,A16,1,D15,0  B1=1.53861251  B2=1.47440734  B3=1.47138965  B4=1.52349382  B5=1.53176693  B6=1.34834556  B7=1.2194172  B8=1.09363183  B9=1.09957968  B10=1.09149378  B11=1.09458415  B12=1.09376191  B13=1.09018177  B14=1.09473537  B15=1.00593145  B16=1.01044587  B17=1.01112491  A1=105.6442752  A2=109.27133284  A3=103.52572241  A4=110.74750203  A5=114.61380913  A6=120.84350842  A7=110.66312705  A8=112.07619798  A9=112.59815437  A10=110.09866803  A11=109.79620483  A12=111.55910645  A13=110.58645818  A14=119.5493773  A15=117.53907864  A16=111.54633808  D1=1.65502579  D2=-25.40412181  D3=-99.92108458  D4=116.11897816  D5=-63.43837462  D6=-146.80829171  D7=92.99970119  D8=160.89503048  D9=-78.58013458  D10=-94.59907492  D11=145.93010507  D12=143.98148312  D13=177.09282004  D14=3.16448092  D15=125.71494091
	Table 4.  Prolinamide. Rotational Constants (MHz) and Dipole Moments (D).  Rotational constants = B3P86/6-31G(3d,3p).  Dipole moments = B3PW91/6-311+G(df,pd) calculation on B3P86/6-31G(3d,3p) opt structure.     Calc    Expt [1]   A  3758. 3640.355(89) B  1618. 1655.717(20) C  1364. 1386.497(15) |µa|  3.32 3.13(4) |µb|  2.38 2.21(2) |µc|  0.21 0.1(4)
	Table 5.  Prolinamide.  Nitrogen atomic coordinates, Kraitchman [1] and ropt = B3P86/6-31G(3d,3p)  (Å).  Kraitchman coordinates are absolute values.     amino (pro) nitrogen        amido nitrogen  ropt Kraitchman  ropt Kraitchman a 0.851  0.874(2) - 1.528  1.533(1) b - 0.986  0.999(2) - 1.191  1.221(1) c 0.598  0.628(2) - 0.596  0.539(3) NOTE:  Kratchman N-N distance is 2.684(2) Å, ropt N-N distance is 2.671 Å.
	[1] K.A.Kuhls, C.A.Centrone, and M.J.Tubergen, J.Am.Chem.Soc. 120,10194(1998).
	N-Acetyl-prolinamide			N-Formylpyrrolidine			Pyrrolidine
	Table of Contents
	Molecules/Nitrogen
						prolinamide.html
						Last Modified 31 May 2016