ArticleJournal of molecular modeling2019
Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Visible light assisted photooxidative facile degradation of azo dyes in water using a green method.RSC advances · 2024Article
- Review
- Article
- Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives.Molecules (Basel, Switzerland) · 2022Article
- Symmetrical end-capped molecular engineering of star-shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells.Journal of molecular modeling · 2022Article
- Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells.ACS omega · 2022Article
- Converting non-Mesogenic to Mesogenic Stacking of Amino-Nanomaterials (Basel, Switzerland) · 2022Article
- Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics.Journal of molecular modeling · 2020Article
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Authors and funding
6 authors.
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Abstract
Four novel ligands, namely N-benzhydryl benzamide, N, N-diphenethyl benzamide, N, N-dihexyl benzamide, and N, N-dioctyl benzamide (L1, L2, L3, and L4, respectively), based on the benzamide unit were designed and computed for their different properties, such as absorption spectrum, dipole moment, theoretically expected biological properties, and frontier molecular orbitals, by evaluating the HOMO/LUMO energy orbitals strength with DFT approaches and comparing these properties with the R benzamide properties available in literature. All molecules have a suitable frontier molecular orbital diagram and L1 exhibits maximum absorption at 246.8 nm due to the strong electron donating effect of the diphenylmethane ligand group. Moreover, strongly extended conjugated groups caused a redshift in absorption spectra. Newly designed molecules may show strong biological activities against cancer, bacterial diseases, and harmful fungal disorders. Graphical abstract Orbital energy, electron density and frontier molecular orbitals view of four designed novel benzamide derivates.
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