Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis

A novel pyrimidine containing sulfonamide derivative has been synthesized and characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray diffraction study revealed that the title molecule is crystallized in the triclinic crystal system with the P-1 space group. Structural investigation inferred that the crystal packing is mainly stabilized by N -H center dot center dot center dot O and C -H center dot center dot center dot O intermolecular interactions, also by weak C -H center dot center dot center dot pi and C-X center dot center dot center dot pi [ X = Br, Cl] interactions. Further, Hirshfeld surface analysis was employed to explore the noncovalent interactions which are responsible for the crystal packing quantitatively. In addition, quantum chemical calculations have been performed to validate the non-covalent interactions present in the title molecule. The molecular geometry of the compound is optimized at the DFT/WB97XD/6-311G(d,p) level of theory. The NBO analysis was carried out to know the intramolecular charge transfer in the molecule. Finally, the thermodynamic properties of the title compound have been calculated at different temperatures. (C) 2022 Published by Elsevier B.V.

Automated summary

A novel pyrimidine containing sulfonamide derivative has been synthesized and characterized using spectroscopic techniques and X-ray diffraction. The crystal structure analysis revealed the packing interactions and Hirshfeld surface analysis quantitatively explored the noncovalent interactions. Quantum chemical calculations and thermodynamic property calculations were performed to validate the noncovalent interactions and study the compound's behavior at different temperatures.