Computational and experimental structural analysis of 3-benzoyl-1,1-dimethyl-thiourea and its polymorph
Year: 2025
Type: article
Abstract: 3-benzoyl-1,1-dimethyl-thiourea (3BDMT) is an important derivative of thiourea that has potential applications in different fields like medical, coordination and organic chemistry, pharmaceuticals, material science, and agriculture. These potentials remain underexplored, leading to a lack of biological activity, electronic properties, or detailed structural characteristics of 3BDMT in the literature. This study discovered a new polymorph of 3BDMT and focuses on providing detailed information of the crystal structure, packing, molecular geometry, chemical stability, electronic properties, Hirshfeld surface (HS), and the interactions unique to both existing Form I and new Form II of 3BDMT to shed insight for their potential applications. We used both experimental and computational approaches to establish this structural-property relationship. Form I and the new Form II were formed by concomitant crystallization through slow evaporation from solvent (ethanol) and were characterized and confirmed by X-ray diffraction, differential scanning calorimetry (DSC), and fourier-transform infrared spectroscopy techniques. The existing Form I and new Form II of 3BDMT have different morphologies and crystal packing, resulting in different interaction energies and better stability of the new Form II 3BDMT structure as observed from both the DSC and computational calculations at the B3LYP-D3/def2-TZVP level of theory. The large theoretical energy gap and NLO parameters in both existing Form I and new Form II of 3BDMT indicate that the molecules are highly polarized and might be chemically reactive, making them useful in coordination chemistry, organic synthesis, and for optical materials. Since the synthesis of various thiourea groups has shown that there is potential for the thiourea derivatives, the discoveries from this study could help in harnessing the potential use of 3BDMTU.
Source: Structural Chemistry
Authors: Oluwatoyin Akerele, Andreas Lemmerer
Institution: University of the Witwatersrand
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,990
OpenAlex ID: W4409184241