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In this paper, an experimental study of ( E )-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach. To spot, describe, and measure the non-covalent interactions (NCIs) of the atoms in the molecules of the monomer and its dimer, some important topological parameters of the charge densities, ρ(r) acquired from the Bader's QTAIM tool are determined, quantitatively. The bond paths are shown to persist for a range of five types of NCIs such as weak conventional (C-H···Cl) and nonconventional (C-O···C and N-O···Cl), medium (N-H···Cl) and strong O-H···O NCIs revealed by the existence of BCPs (ranging from 1.921 - 3.259 Å). A comprehensive explanation of the spectroscopic data like vibrational, electronic, and NMR spectra is reported along with the NLO, reactivity. Hydroxamic acid exhibited an excellent nonlinear optical activity (β 0 = 14.8098 × 10 −30 ). To predict the various reactive sites in the molecule, molecular electrostatic potential diagrams were displayed.

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A series of fused 3-[{(1-aminomethyl)-5,7-dimethyl-2-oxoindolin-3-ylidene}amino]-2-phenylquinazolin-4(3H)-ones 4(i-ix)) has been designed and synthesized by the condensation reaction between 3-amino -2-phenylquinazolin-4(3H)-one and 5,7-dimethylindolin-2,3-dione followed by aminomethylation with secondary amines in the presence of formaldehyde and also were screened for their antifungal potential against human pathogenic fungi. The structures of all synthesized compounds have been established with the help of elemental and spectral analysis such NMR, FT-IR and mass spectrometry. Out of all synthesized compounds 4(i-ix), theoretical calculation was performed for 3-((5,7-dimethyl-1-(morpholinomethyl)-2-oxoindolin-3-ylidene)amino)-2-phenylquinazolin-4(3H)-one (4i). The experimental 1H was compared with theoretically calculated values by using B3LYP/6-31G (d, p) level through GIAO approach. The higher value of first order hyper polarizability predicted (4i) may be used as NLO material. To explore molecular stability, three intermolecular interactions such as N8—O22••• H47, C37—H64 •••N12 and C23—H45 •••C30 were observed through QTAIM approach. In addition, global reactivity descriptor, and molecular electrostatic potential were computed for prediction of reactivity and reactive sites.