Abstract
1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.
Highlights
Imidazoles are materials for chemical synthesis with remarkable biological activities [1]
Khodja et al recently reported a series of imidazole derivative's design, synthesis and biological evaluation [13]
Based on the QTAIM approach, every two interacting atoms were connected by the bond path (BP), and one point in the BP had a maximum value of electron density named bond critical point (BCP)
Summary
Imidazoles are materials for chemical synthesis with remarkable biological activities [1]. Imidazole drugs have uses in medical field of anticancer, antiviral, antibacterial and anti-diabetic activities [5, 6]. They are very important in materials chemistry as ionic liquids [7, 8] and in organic reactions as carbene precursors which are more stable [9]. DFT investigations, spectral analysis and docking study of title molecules, HMY and HMM was employed to determine the various properties including adsorption on coronene like graphene [60, 61, 62, 63]
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