Pyran scaffold-containing heterocyclic compounds are of great interest because they have a wide spectrum of biological properties. 2,3In the modern era, researchers from both academia and industry have drawn significant interest in the pyran scaffold. Owing to their interaction with different kinds of biological properties, pyran derivatives have attracted a great deal of interest. 1In a variety of natural products, the fused pyran ring skeleton is a well-known heterocycle and an essential component.

Pyran derivatives are a valuable class of heterocyclic compounds commonly found in nature. The pyran is a six-membered heterocyclic, non-aromatic ring made of five carbon atoms and one oxygen atom with two double bonds.The saturated carbon in 2 H-pyran is at position 2, while the saturated carbon in 4 H-pyran is at the C4 position. Synthesis, Molecular Structure, HOMO-LUMO, Chemical, Spectroscopic (UV-Vis and IR), Thermochemical Study of Ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate: A DFT Exploration.

KEYWORDS:Д«3LYP/6-311G(d,p) DFT Pyran Spectroscopy TD-DFTДЄdole V. Theoretical simulations have shown the best relationship with experimental results obtained with the B3LYP/6-311G(d,p) level of theory at the DFT and TD-DFT methods. In addition, using vibrational analysis, some thermochemical functions have also been derived. To illustrate the charge density in the title compound, Mulliken atomic charges are disclosed. Using computed and experimental vibrational spectra, vibrational assignments were elucidated. For assessing electrophilic and nucleophilic reactive sites, the molecular electrostatic surface potential (MESP) and contour plot were plotted over the optimized structure. Using Time-dependent density functional theory (TD-DFT) with the B3LYP/6-311G(d,p) basis set method, the HOMO and LUMO energies are calculated. In the gaseous phase, calculations of the density functional theory (DFT) with B3LYP/6-311G(d,p) level were performed. The ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate (ACNPPC) was synthesized using an environmentally friendly method and looked into in terms ofstructural, UV-visible, vibrational, and computational analysis.

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