Current Organic Chemistry - Online First
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Eco-Friendly Heterocyclic Synthesis Via Multicomponent Reactions Using Solid Base Catalysts: An Overview
Authors: Shivani Naik, Ruchi Bharti and Renu SharmaAvailable online: 14 April 2025More LessHeterocyclic compounds, which contain at least one heteroatom (e.g., nitrogen, oxygen, sulfur) within their ring structures, are crucial in pharmaceuticals and agrochemicals due to their bioactive properties. They serve as the core components of numerous drugs, including antibiotics, anticancer agents, and agrochemicals like pesticides. Given the increasing demand for these compounds, the need for efficient and sustainable synthetic methods has become paramount. Multicomponent reactions (MCRs) have emerged as a powerful tool for the rapid and efficient synthesis of heterocyclic frameworks. By combining three or more reactants in a single step, MCRs offer high atom economy, reduced waste, and simplified reaction protocols. Solid base catalysts have been extensively utilized to improve the sustainability of these reactions further. These catalysts, including metal oxides and supported alkali metals, provide several advantages: enhanced selectivity, ease of recovery and reuse, and minimal environmental impact. This review explores the diverse MCR strategies for heterocyclic synthesis using solid base catalysts. It highlights their role in promoting green chemistry by enabling scalable and environmentally benign processes. Key examples, such as the synthesis of imidazoles, pyridines, pyrans, pyrimidine, etc, are discussed, demonstrating these methods' efficiency and industrial relevance. Solid base catalysis ensures operational simplicity and aligns with sustainable chemistry goals, making it a cornerstone in modern heterocyclic synthesis.
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Synthesis, DNA Binding Studies and Molecular Docking of Tetrahydroquinoline-3-Carbonitrile Derivatives
Available online: 19 March 2025More LessIn this study, a series of 2-amino-4-(substituted phenyl)-5,6,7,8-tetrahydroquinoline -3-carbonitrile derivatives (IVa-j) was synthesized using a one-pot process. The titled compounds were successfully synthesized by employing aromatic aldehydes with satisfactory yields. Docking studies were directed to explore the DNA-binding interactions of the synthesized compounds. These studies involved docking the compounds with B-DNA (PDB ID: 1BNA) to investigate the preferred binding sites, interaction modes, and binding affinities.
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Thermodynamical Characteristics and Molecular Structures of 3d-element Macrocyclic Complexes Containing Phthalocyanine, Oxo, and Fluoro Ligands: DFT Consideration
Authors: Oleg V. Mikhailov and Denis V. ChachkovAvailable online: 28 February 2025More LessEstablishing the fundamental possibility of the existence of the heteroligand macrotetracyclic complexes of vanadium, chromium, manganese, and iron-containing in the inner coordination sphere phthalocyanine, oxygen (O2-) and fluorine (F-) ions and having general [MPc(O)F] formula (M= V, Cr, Mn, Fe), by using of quantum-chemical calculation of parameters of their molecular/electronic structures and thermodynamical characteristics. The molecular and electronic structures of the above-mentioned heteroligand macrotetracyclic chelates of 3d elements (M) of the type [MPc(O)F] (M= V, Cr, Mn, Fe) which are unknown at present, were theoretically investigated. Standard thermodynamic parameters of formation (standard enthalpy DH0f, 298, entropy S0f, 298, and Gibbs’s energy DG0f, 298) for these macrocyclic compounds were calculated, too. Identifying details of molecular and electronic structures of compounds indicated above. Density functional theory (DFT) model chemistries (B3PW91/TZVP and OPBE/TZVP) with a combination of the D3 version of Grimme’s dispersion. The data on the geometric parameters of the molecular structure of these complexes are presented; it was shown that MN4 chelate nodes, all metal-chelate and 6-membered non-chelate rings in each of these macrocyclic coordination compounds, are practically planar with a small deviation from coplanarity (not more 3o); nonetheless, N4 grouping from donor nitrogen atoms and 5-membered non-chelate rings are strictly planar. Wherein, the bond angles between two donor nitrogen atoms and M atom are not equal to 90o; a similar situation occurs for the bond angles between donor atoms N, M, and O or F (notwithstanding the bond angles formed by M, O, and F atoms are exactly 180°). Also, NBO analysis data and the values of the standard enthalpy, entropy, and Gibbs energy of the formation of these compounds were presented. Specific features of DFT calculated molecular and electronic structures of the heteroligand metal macrocyclic compounds have been discussed. It has been shown that good agreement between the parameters of molecular structures obtained by two various DFT model chemistries takes place. Also, it has been noted that predicting the possibility of the existence of exotic coordination compounds and modeling their molecular/electronic structures using modern quantum chemical calculations (and, in particular, using DFT of various levels) is a very useful tool for solving problems associated with such synthesis.
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