Chlorobenzenes
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in the Chlorobenzenes
	The summary given in Table 1 is of 35Cl nqcc's calculated on B3P86/6-31G(3d,3p) optimized molecular structures.  Some structure parameters are compared in Table 2.
	CB Chlorobenzene DCB Dichlorobenzene CFB Cluorofluorobenzene FB Fluorobenzene ClPh Chlorophenol     In Table 1, ETA = (Xxx - Xyy)/Xzz, and Øz,CCl is the angle between the nqcc z-axis and the CCl bond axis. The y-axis is perpendicular to the plane of the molecule.
	Table 1. 35Cl nqcc's in the Substituted Benzenes (MHz).   Molecule Xzz Xyy Xxx ETA Øz,CCl     CB -71.64 32.64 39.00 - 0.089 0   1,2-DCB -74.14 32.54 41.60 - 0.122 1.21   1,3-DCB -72.59 33.01 39.58 - 0.090 0.09   1.4-DCB -72.51 33.23 39.28 - 0.083 0   1,2-CFB -74.82 33.60 41.22 - 0.102 1.07   1.3-CFB -72.59 32.92 39.67 - 0.093 0.06   1,4-CFB -72.71 33.76 38.96 - 0.072 0   c-2-ClPh * -69.35 35.20 34.16 0.015 0.30   t-2-ClPh * -73.89 32.92 40.96 - 0.109 1.21   c-3-ClPh * -71.99 32.90 39.08 - 0.086 0.00   t-3-ClPh * -71.99 32.65 39.34 - 0.093 0.06   4-ClPh -72.32 33.99 38.33 - 0.060 0.01
	* Chlorine cis/trans with respect to the hydroxyl hydrogen.
	Table 2. CCl, CF, and CO bond lengths, and CCipsoC angles (Å and degrees).   CiCl CCipsoC CF / CO CCipsoC   CB 1.7364 121.30   1,2-DCB 1.7251 119.78   1,3-DCB 1.7328 121.58   1,4-DCB 1,7332 120.94   FB 1.3443 122.47   1,2-CFB 1.7242 119.26 1.3351 121.45   1,3-CFB 1.7333 121.60 1.3406 122.74   1,4-CFB 1.7353 121.12 1.3415 122.19   Phenol 1.3612 120.12   c-2-ClPh 1.7409 121.48 1.3478 118.47   t-2-ClPh 1.7282 120.47 1.3527 118.76   c-3-ClPh 1.7360 121.76 1.3573 120.37   t-3-ClPh 1.7358 122.01 1.3574 120.38   4-ClPh 1.7366 120.56 1.3585 119.82
	In phenol, OH = 0.9619 Å and COH = 108.99o
	In c-2-ClPh, OH = 0.9679 Å and COH = 108.19o
	In t-2-ClPh, OH = 0.9622 Å  and COH = 108.92o
	Table of Contents
	Molecules/Chlorine
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						Last modified 1 Aug 2005