Journal of Spectroscopy / 2018 / Article / Tab 5

Research Article

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.

DonorTypeAcceptorTypeE (2) (kJ/mol)
Phenol2-Chlorophenol2-Aminophenol2-Nitrophenol

C1-C6C2-C317.2717.8417.4215.18
C4-C522.6723.5822.6924.68
C2-C3C4-C517.3917.8117.5615.53
C1-C621.9321.0421.1921.72
C4-C5C2-C322.3321.3025.5021.32
C1-C616.4615.1016.4712.15
C4-C5N12-O1437.97
O11LP (2)C4-C527.4231.6431.3340.37
LP (1)C4-C56.436.065.838.05
Cl13LP (1)C3-C41.36
LP (2)C3-C43.78
N12LP (1)C3-C48.79
C4-C53.86
O15LP (3)N12-O14123.96

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