(CH2)4-C(H)CN
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Cyanocyclopentane
	The microwave spectrum of both axial and equatorial cyanocyclopentane was observed and assigned by Choe and Harmony [1].
	For each conformer, calculation of the nitrogen nqcc tensor was made on a molecular structure given by B3P86/6-31G(3d,3p) optimization.  These calculated nqcc's are given in Tables 1 and 2.  Structure parameters are given here in Z-Matrix format, rotational constants and dipole moments in Table 3.
	equatorial					axial
				At the
				B3P86/6-31G(3d,3p)
				level of theory,
				Eeq < Eax
				by 1.4 kJ/mol
	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.
	RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.
	Table 1.  Nitrogen nqcc tensor in equatorial cyanocyclopentane (MHz).  Calculation was made on a molecular structure given by B3P86/6-31G(3d,3p) optimization.     Calc. Expt.     14N Xaa - 3.833 Xbb 2.082 Xcc 1.750 Xac 1.469   RSD 0.030 (1.3 %)   Xxx 2.113 Xyy 2.082 Xzz - 4.196 ETA - 0.0073 Øz,a 13.87 Øa,CN 13.92 Øz,CN   0.05
	Table 2.  Nitrogen nqcc tensor in axial cyanocyclopentane (MHz).  Calculation was made on a molecular structure given by B3P86/6-31G(3d,3p) optimization.     Calc. Expt.     14N Xaa - 1.985 Xbb 2.042 Xcc - 0.056 Xac 3.018   RSD 0.030 (1.3 %)   Xxx 2.148 Xyy 2.042 Xzz - 4.190 ETA - 0.025 Øz,a 36.14 Øa,CN 36.46 Øz,CN   0.32
	Table 3. Cyanocyclopentane, rotational constants (MHz) and dipole moments (D). ________equatorial_________ __________axial___________ Calc  Expt [1] Calc  Expt [1] A 6374 6324.905 4359 4297.196 B 1794 1790.937 2191 2210.245 C 1498 1497.792 2028 2057.205 |µa|  4.47  3.74 |µc|  0.72  2.03
	[1] J.-I.Choe and M.D.Harmony, J.Mol.Spectrosc 81,480(1980).
	Cyanoyclopropane			Cyanocyclobutane
	Cyanocyclohexane			Chlorocyclopentane
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 24 Jan 2014