Corrigendum to “Theoretical and experimental investigation of (E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol: Enol–keto tautomerism, spectroscopic properties, NLO, NBO and NPA analysis” [J. Mol. Struct. 1065–1066 (2014) 210–222]

Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

“…For the title compound, TD-DFT method for both in gas phase and solvent media is convenient to predict the electronic absorption spectra. These values are similar to those found in related with derivatives of sulfonamide [12][13][14]19,61,65]. As a result, the calculated wavelengths are in generally agreement with the experimental data.…”

“…(chemical hardness), S = 1/2g (Chemical softness) and u = l 2 /2g (electrophilicity index) where I and A are ionization potential and electron affinity; I = ÀE HOMO and A = ÀE LUMO , respectively [61][62][63][64].…”

Natural bond orbital (NBO) population analysis and non-linear optical (NLO) properties of 2-(azepan-1-yl(naphthalen-1-yl)methyl)phenol

“…This information is valuable in that it determines the most accurate Lewis structure for the compound, as well as explains both intermolecular and intermolecular interactions. [11][12][13][14][15][16][17][18] In this study; in the NBO analysis, a second-order Fock matrix was used to evaluate donoracceptor interactions. 19 The second-order Fock-matrix was carried out to evaluate the donor-acceptor interactions within the NBO basis.…”

Synthesis, structural, spectral (FT-IR, 1H and 13C NMR and UV–Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory

“…respectively [43][44][45][46]. The electronic properties values for the molecules are shown in Table S1 (supplementary materials).…”