A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties

The reaction of [Formula: see text]-methylbenzaldehyde and 5,5-dimethyl-1,3-cyclohexanedione with the addition of HCl yielded 3,3,6,6-tetramethyl-9-([Formula: see text]-tolyl)-3,4,5,6,7,9-hexahydro-1[Formula: see text]-xanthene-1,8(2[Formula: see text]-dione (TTHD). X-ray diffraction method was used for verification of the crystal structure. Supramolecular assembly was studied via various intermolecular interactions and explored via Hirshfeld surface analysis. The contact-making ability of the pairs of atoms is determined by enrichment ratios. The stability of the present compound is determined through interaction energies. Electronic structure calculations are conducted at the wb97xd/def2tzvp theoretical level. Charge transfer and reactivity are estimated through natural bonding orbital (NBO) charge analysis. Global reactivity parameters are calculated and compared with the reported molecule. Quantum theory of atoms in molecules (QTAIM) is exploited to unveil the bonding’s nature and van der Waals interactions (vdW). Electron localizing function (ELF), and localized orbital locator (LOL) are also employed to investigate electronic properties. The optical and nonlinear optical (NLO) properties of the present compound are examined using the density functional theory (DFT) method.