Fatima, Aysha; Khanum, Ghazala; Sharma, Arun; Garima, Km; Savita, Sandhya; Verma, Indresh; Siddiqui, Nazia; Javed, Saleem published the artcile< Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride>, Name: 4-Bromoisobenzofuran-1,3-dione, the main research area is phthalic anhydride Hirshfeld surface docking.
Phthalic anhydride (PA) was studied spectroscopically by NMR (1H NMR and 13C NMR), FT-IR, UV-Visible and quantum chem. by DFT approach.3D and 2D surface anal. was carried by Hirshfeld surface. B3LYP method and 6-311++G(d,p) basis set were employed for optimization of mol. structure and for calculation of wave numbers of normal modes of vibrations. Detailed description of intermol. interactions of crystal surface was done by 3D Hirshfeld surface anal. and 2D finger print plots. Hirshfeld surface also helps to explore intermol. interactions in PA crystal. Hole and Electron d. distribution maps were drawn in 2 different excited states of higher oscillatory strength with DMSO, MeOH as solvents. Structure was optimized and optimized bond lengths and angles were compared with the exptl. bond lengths and Bond angle Parameters, were found in good agreement with each other. Complete potential energy distribution assignments were done successfully by VEDA and 1H NMR and 13C NMR shifts were estimated by GIAO method and results were compared with exptl. spectra. TDDFT method and PCM solvent model was utilized for electronic property anal. such as UV-Vis (in gas phase, ethanol and DMSO) and compared with the exptl. UV-Vis spectra. The HOMO/LUMO energy results emphasize adequate charge transfer is happened within the mol. Study of donor-acceptor interconnections were done via NBO anal. MEP surface anal. was done to demonstrate charge distribution in mol. The degree of relative localization of electrons was analyzed via FLF Diagram. The Fukui function anal. give information regarding possible sites for attacks by different substituents. Mol. electrostatic potential (MEP) surface was drawn for anal. of reactive sites via 3-D color representation. The biol. study such as mol. docking was done with 6 different receptors to find the best ligand protein interactions and drug likeness was also carried out and found drug like character.
Journal of Molecular Structure published new progress about Atomic charge. 82-73-5 belongs to class bromides-buliding-blocks, and the molecular formula is C8H3BrO3, Name: 4-Bromoisobenzofuran-1,3-dione.
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary