o-Cl-C6H4-C(=O)H
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in ortho-Chlorobenzaldehyde
	Calculation of chlorine nuclear quadrupole coupling constant tensors in ortho-chlorobenzaldehyde was made here on ropt molecular structures given by B3P86/6-31G(3d,3p) optimization (assuming Cs symmetry) of each of the two conformers shown below:
	cis					trans
				At the
				B1LYP/TZV(3df,2p)
				level of theory,
				Etrans < Ecis
				by 10.6 kJ/mol
	Calculated nqcc tensors are given in Tables 1 and 2, rotational constants and dipole moments in Table 3.  Structure parameters are given here in Z-matrix format.
	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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.
	Table 1.  Chlorine nqcc's in cis ortho-Chlorobenzaldehyde (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     35Cl Xaa - 43.17 Xbb 13.55 Xcc 29.61 |Xab| 52.75   RSD 0.49 (1.1 %)   Xxx 45.08 Xyy 29.61 Xzz - 74.70 ETA - 0.207 Øz,a 30.87 Øa,CCl 28.56 Øz,CCl   2.30   37Cl Xaa - 39.29 Xaa 12.95 Xaa 23.34 |Xab| 40.27   RSD 0.44 (1.1 %)
	Table 2.  Chlorine nqcc's in trans ortho-Chlorobenzaldehyde (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt     35Cl Xaa - 71.14 Xbb 38.69 Xcc 32.45 |Xab| 11.97   RSD 0.49 (1.1 %)   Xxx 39.98 Xyy 32.45 Xzz - 74.43 ETA - 0.104 Øz,a   6.15 Øa,CCl   4.59 Øz,CCl   1.55   37Cl Xaa - 55.93 Xaa 30.36 Xaa 25.58 |Xab| 10.03   RSD 0.44 (1.1 %)
	Table 3.  ortho-Chlorobenzaldehyde, 35Cl species.  Rotational Constants (MHz) and Electric dipole moments * (D).   cis   ropt   Expt. A 2156.9 B 1318.8 C   818.4 |µa|   4.38 |µb|   0.10   trans A 1579.9 B 1550.9 C   782.6 |µa|   1.20 |µb|   3.16 B1LYP/TZV(3df,2p) dipole moments calculated on B3P86/6-31G(3d,3p) structures.
	Chlorobenzene		m-Chlorobenzaldehyde			o-Chlorobenzonitrile
	1,2-Dichlorobenzene		1,2-Chlorofluorobenzene			o-Chlorotoluene
	Table of Contents
	Molecules/Chlorine
						2Chlorobenzaldehyde.html
						Last Modified 26 Nov 2013