M. Khalid, Akbar Ali, S. Haq
Jan 15, 2021
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Influential Citations
31
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Journal
Journal of Molecular Structure
Abstract
Abstract Beginning with 2-amino-6-methyl-pyrimidin-4-ol and 2,6-diamino-pyrimidin-4-ol, 2-amino-6-methylpyrimidin-4-yl 4-acetamidobenzenesulfonate (APABS) and 2,6-diaminopyrimidin-4-yl 4-acetamidobenzenesulfonate (DPACS) were synthesized respectively through O-4-acetylamino-benzenesulfonylation reaction. The structures of the (APABS) and (DPACS) were verified unambiguously by the single crystal X-ray diffraction technique. The X-ray diffraction inspection inferred that these chemical architectures are stabilized by intermolecular attractive forces. The quantum chemical examination of optimized geometry, vibraional analysis and natural bond orbitals (NBOs) properties for APABS and DPACS were attained by adopting B3LYP/6–311G(d,p) level. Moreover, the frontier molecular orbitals (FMOs) analysis was determined by TD-DFT/B3LYP/ 6–311G(d,p) level. The simulated structural parameters and XRD results of APABS and DPACS were found in close agreement to that of concerned experimental findings. The molecular stability owing to strongest hyperconjugative interactions in APABS and DPACS was evaluated through NBO investigation. The transfer of charge phenonmenon in the entitled compounds was evaluated by FMOs. The increasing order of energy gap for compounds is APABS˂DPACS. Frontier molecular orbital energies of entitled compounds are also used to calculate the global reativity indices. The engagement of various sites in terms of chemical reactivities were determined by molecular eletrosatic potential analysis. Moreover, hirshfeldsurfaces were studied which supported the X-ray diffraction investigation in terms of intermolecular attractive forces.