Two previously reported 2,3-dihydro-1H-inden-1-one derived chalcone derivatives have been studied using density functional theory (DFT) calculation. This computational approach includes structural, electronic, physical, and chemical behaviour of (E)-2-(thiophen-2-ylmethylene)-2,3-dihydro-1H-inden-1-one (TMDHI) and (E)-2-((1H-pyrrol-2-yl)methylene)-2,3-dihydro-1H-inden-1-one (PMDHI). The geometry of compounds was optimized by employing the DFT method with the B3LYP/6-311G (d,p) basis set. In this comparative study, various properties such as bond angle, bond length, dipole moment, augmentation in dipole moment, and total energy of TMDHI and PMDHI are revealed. Also, the study shows that, the Mulliken atomic charges analysis revealed that all hydrogen atoms in both compounds have a positive charge and the molecular electrostatic surface potential plot of the tittle compounds showed negative potential is located around oxygen atoms.
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Computational Survey of Two Specific Chalcone Derivatives to Study Their Structural, Electronic, Physical, and Chemical Behaviour
Published: 14 November 2022 by MDPI in The 26th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
https://doi.org/10.3390/ecsoc-26-13543 (registering DOI)
Keywords: DFT, Chalcone, TMDHI, PMDHI