Experimental and theoretical exploration on single crystal, structural, and quantum chemical parameters of (E)‐7‐(arylidene)‐1,2,6,7‐tetrahydro‐8H‐indeno[5,4‐b]furan‐8‐one derivatives: A comparative study

Abstract

In the present research work, biologically important halogen-substituted (E)-7-(arylidene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one derivatives are studied from a structural investigation point of view. For a detailed molecular structure description, some quantum-chemical calculations were performed by using the density functional theory method with a basis set 6-311++G(d,p). The optimized molecular geometry, bond length, atomic charges, bond angle, and harmonic vibrational frequencies have been investigated. The quantum and structural entities such as total energy, electron density distribution in highest occupied molecular orbital and lowest unoccupied molecular orbital, charge distribution, electronegativity, absolute hardness (η), softness, electrophilicity, chemical potential, and charge transfer in molecules (ΔN max) have been computed using 6-311++G(d,p) basis set. Importantly, single-crystal analysis study for (E)-7-(2-chlorobenzylidene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b] furan-8-one (CBIF) has been presented. The single-crystal examination reveals CBIF has triclinic crystal lattice with nonclassical intermolecular short contact interactions. The vibrational wavenumbers are calculated and the scaled values are compared with the experimental FT-IR spectrum. Furthermore, the molecular electrostatic potential (MEP) and some thermodynamic functions were also explored using computational work. The theoretical geometrical parameters have been compared with the experimental results obtained from the single-crystal examination.

Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory

“…55 B3LYP/6-311G(d,p) is taken into consideration for these purposesin the present discussion.The information about bond lengths is very crucial to get insights into inter and intra molecular interactions, hydrogen bonding effects and also chemical reactivity patterns. [56][57][58] For the title compound, the bonds C5-N35 and C8-N33 are having 1.4157 Å and 1.3979 Å respectively. This will makenitrogen atom of C5-N35 bond better nucleophile since the bonding electrons are more polarized due to longer bond length.When acidic nature of H34 and H36 is compared, it is observed that H36possessmore acidic strength which is supported by their bond lengths and Mulliken atomic charge values.…”

DFT Exploration on Molecular Characteristics of 6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

“…B3LYP stands for "Becke, 3-parameter, Lee-Yang-Parr". The structural and chemical properties of organic molecules have been effectively explored using the density functional theory based on theoretical quantum calculations [38][39][40][41][42]. As theoretical calculations are compared to experimental findings, a lot of knowledge is gained.…”

Spectroscopic (FTIR and UV), quantum Chemical, antifungal and antioxidant investigations of (E)‐7‐(4‐(trifluoromethyl)benzylidene)‐1,2,6,7‐tetrahydro‐8H‐indeno[5,4‐b]furan‐8‐one: A combined experimental and theoretical study

“…Some instrumental examples of the DFT applications are vibrational assignments, Raman spectrum analysis, NMR study, mechanistic studies, and quantum chemical exploration. [32][33][34][35][36][37][38][39][40][41] By considering these vital aspects and in continuation of our work for the synthesis of antimicrobials, we are eager to report the computational studies along with valuable insights into antifungal and antioxidant studies of the titled compound. The various structural, spectroscopic and quantum chemical facets have been explored to study the structural and chemical nature of the FMBIF molecule.…”