Synthesis, single crystal structure determinations, Hirshfeld surface analysis, crystal voids, interaction energies, and density functional theory studies of functionalized 1,3-thiazoles

Abstract

The current research offers synthesis, single crystal X-ray structure determinations, Hirshfeld surface analysis, interaction energies, and density functional theory calculations of functionalized 1,3-thiazoles (5a-5b). Consequently, the synthesized compounds were crystalized in monoclinic crystal systems with P 21/c space groups. The intermolecular interactions were visualized by Hirshfeld surface (HS) analysis. On the other hand, voids are determined, interaction energies were calculated, and the energy frameworks were constructed to clarify the types of energy contributions dominated in the stabilizations of the crystals (5a and 5b). Moreover, density functional theory, electronic, and vibrational calculations provided insight into the redox behavior of the synthesized compounds (5a and 5b). The electronic energies, densities of frontier molecular orbitals coupled with vibrational frequency and transition state as well as thermodynamic parameters suggested electrophilic characteristics for both compounds (5a and 5b). However, compound 5a was predicted to be more reducible than 5b in charge transfer reactions.