Uridine
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Uridine
	14N nqcc's in uridine were determined by Peña et al. [1], which authors also derived an MP2/6-311++G(d,p) optimized molecular structure.
	Calculation of the nqcc's was made here on this MP2 structure.  These calculated nqcc's are compared with the experimental values in Tables 1 and 2.
	Calculation of the efg's/nqcc's was made with B3PW91/6-311+G(d,p) model.
	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.  The z-principal axis of the nqcc tensor is perpendicular to the symmetry plane of the molecule.  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 standard deviation of calibration of the model used for calculation of the efg's/nqcc's.
	Table 1.  14N(11) (see figure above) nqcc's Uridine (MHz).  Calculation was made on the MP2/6-311++G(d,p) optimized structure.     Calc Expt. [1]     14N(11) Xaa 1.469 1.540(42) Xbb 1.484 1.456(72) Xcc - 2.953 - 2.996(72) Xab 0.347 Xac - 1.190 Xbc 1.425     RMS 0.051 (2.5 %) RSD 0.086 (3.8 %)   Xxx 1.768 Xyy 1.902 Xzz - 3.670 ETA 0.0367
	Table 2.  14N(18) (see figure above) nqcc's Uridine (MHz).  Calculation was made on the MP2/6-311++G(d,p) optimized structure.     Calc Expt. [1]     14N(18) Xaa 1.759 1.719(40) Xbb 1.106 1.261(70) Xcc - 2.865 - 2.979(70) Xab 0.417 Xac - 1.135 Xbc 1.196     RMS 0.113 (5.7 %) RSD 0.086 (3.8 %)   Xxx 1.424 Xyy 2.051 Xzz - 3.475 ETA 0.180
	[1] M.I.Peña, C.Cabezas, and J.L.Alonso, Angew.Chem.Int.Ed. 54,2991(2015).
	Uracil		Thymine		2-Pyridone
	Table of Contents
	Molecules/Nitrogen
						Uridine.html
						Last Modified 8 July 2015