Solvent-free grindstone synthesis of four new (E)-7-(arylidene)-indanones and their structural, spectroscopic and quantum chemical study: a comprehensive theoretical and experimental exploration

Abstract

ABSTRACT In the present examination, four new compounds of (E)-7-(arylidene)-indanone skeleton have been synthesised using a grindstone chemistry approach; environmentally viable protocol. For a detailed molecular structure description, some quantum-chemical calculations of (E)-7-(arylidene)-indanones were performed by using the density functional theory method with a basis set B3LYP/6-311G(d,p). The optimised molecular geometry, quantum and structural entities such as bond length, bond angle, total energy, electron density distribution in highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), charge distribution, electronegativity, absolute hardness, softness, electrophilicity, chemical potential, charge transfer in molecules have been computed. All the compounds are well characterised using analytical methods; proton magnetic resonance (PMR) and carbon magnetic resonance (CMR) spectroscopy. Absorption energies, oscillator strength, and transitions of all four molecules have been calculated at TD-B3LYP/6-311G(d,p) level of theory for B3LYP/6-311G(d,p) optimised geometries. The molecular electrostatic surface potential plots have been computed for the better understanding of reactive sites. Some thermodynamic functions were also explored using theoretical calculations. All the calculations have been computed in the gas phase.