Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study

Table 6

Natural charge (atomic units) of some selected atoms in the compounds.

Atom	Charge
	Phenol	2-Chlorophenol	2-Aminophenol	2-Nitrophenol
C1	−0.2177	−0.2199	−0.2197	−0.1792
C2	−0.2864	−0.2542	−0.2678	−0.2619
C3	−0.2180	−0.2331	−0.2362	−0.1939
C4	−0.3160	−0.1215	0.0422	−0.0142
C5	0.3076	0.2968	0.3140	0.3549
C6	−0.2861	−0.2698	−0.2836	−0.2806
O11	−0.7038	−0.6996	−0.7093	−0.6772
Cl13		−0.0110
N12			−0.9342	0.4949
O14				−0.3630
O15				−0.4395