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

Table 5

Second-order perturbation theory analysis of Fock matrix in NBO basis for the respective phenols.

Donor	Type	Acceptor	Type	E (2) (kJ/mol)
				Phenol	2-Chlorophenol	2-Aminophenol	2-Nitrophenol
C1-C6		C2-C3		17.27	17.84	17.42	15.18
		C4-C5		22.67	23.58	22.69	24.68
C2-C3		C4-C5		17.39	17.81	17.56	15.53
		C1-C6		21.93	21.04	21.19	21.72
C4-C5		C2-C3		22.33	21.30	25.50	21.32
		C1-C6		16.46	15.10	16.47	12.15
C4-C5		N12-O14					37.97
O11	LP (2)	C4-C5		27.42	31.64	31.33	40.37
	LP (1)	C4-C5		6.43	6.06	5.83	8.05
Cl13	LP (1)	C3-C4			1.36
	LP (2)	C3-C4			3.78
N12	LP (1)	C3-C4				8.79
		C4-C5				3.86
O15	LP (3)	N12-O14					123.96