CH2OH-CH(NH2)-C(=O)OH
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Serine
	Seven conformers of serine were identified and their microwave spectra assigned by Blanco et al. [1].
	Calculations of the 14N nqcc tensors in these conformers (shown below) were made on ropt  molecular structures given by B3LYP/cc-pVTZ optimization.  Calculated and experimental [1] nqcc's are compared in Tables 1 - 3.
		Conformer Ia				Conformer IIa
	Conformer I'b			Conformer IIb			Conformer IIIbetab
		Conformer IIc				Conformer IIIbetac
	In Tables 1 - 3, subscropts a,b,c refer to the principal axes of the inertia tensor.  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 efg's/nqcc's.
	Table 1.  14N nqcc's in Serine, conformers Ia and IIa (MHz).  Expt. is Ref [1].         Conformer Ia     Conformer IIa     Calc.  /  Expt.     Calc.  /  Expt.     Xaa - 4.503  / - 4.3023(27) - 0.524  / - 0.6066(55) Xbb   2.841  /   2.82359(63)   2.038  /   2.0723(82) Xcc   1.662  /   1.4788(46) - 1.513  / - 1.466(30) Xab   0.222  /   1.376  / Xac - 0.492  /   2.592  / Xbc - 0.016  / - 1.461  /   RMS   0.157 (5.5 %) 0.058 (4.2 %) RSD   0.030 (1.3 %) 0.030 (1.3 %)
	Table 2.  14N nqcc's in Serine, conformer I'b, IIb, and IIIbetab (MHz).   Expt. is Ref [1].     Conformer I'b Conformer IIb Conformer IIIbetab Calc. / Expt. Calc. / Expt. Calc. / Expt.     Xaa - 1.420 / - 1.1343(35) - 3.628 / - 3.4616(19) - 0.566 / - 0.6733(67) Xbb   2.606 /   2.5043(50)   2.159 /   2.07974(93) - 0.828 / - 0.456(16) Xcc - 1.187 / - 1.3701(50)   1.469 /   1.3819(47)   1.394 /   1.129(16) Xab   1.268 /   1.629 /   2.572 / Xac - 2.976 /   1.342 /   1.607 / Xbc   1.053 /   0.007 / - 2.534 /   RMS 0.145 (8.7 %) 0.118 (5.1 %) 0.271 (36.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %) 0.030 (1.3 %)
	Table 3.  14N nqcc's in Serine, conformers IIc and IIIbetac (MHz).  Expt. is Ref [1].         Conformer IIc     Conformer IIIbetac     Calc.  /  Expt.     Calc.  /  Expt.     Xaa - 3.788  / - 3.6527(57) - 1.085  / - 1.0486(55) Xbb   2.041  /   2.06213(26) - 0.647  /  - 0.5637(53) Xcc   1.747  /   1.5906(50)   1.731  /    1.612(21) Xab - 1.863  / - 3.522  / Xac - 0.739  /   0.794  / Xbc   0.050  /   1.499  /   RMS   0.120 (4.9 %) 0.086 (8.0 %) RSD   0.030 (1.3 %) 0.030 (1.3 %)
	[1] S.Blanco, M.E.Sanz, J.C.López, and J.L.Alonso, PNAS 104,20183(2007).
	Sarcosine		Paracetamol		Phenylglycinol		Tyrosine
	Alanine
	Table of Contents
	Molecules/Nitrogen
						Serine.html
						Last Modified 7 April 2015