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Computational Survey of Two Specific Chalcone Derivatives to Study Their Structural, Electronic, Physical, and Chemical Behaviour
1 , 2 , 3 , 3 , * 4 , * 4
1  Department of Chemistry, Mahatma Gandhi Vidyamandir’s Arts, Science and Commerce College, Manmad (Affiliated to Savitribai Phule Pune University, Pune) Nashik, MH, India - 423104.
2  Department of Chemistry, Mahatma Gandhi Vidyamandir’s Arts, Science and Commerce College, Manmad (Affiliated to Savitribai Phule Pune University, Pune) Nashik, MS, India-423104
3  Universidad de Guanajuato, Campus Guanajuato, División de Ciencias Naturales y Exactas, Departamento de Química, Noria Alta S/N, 36050, Guanajuato, Guanajuato. México.
4  Department of Chemistry, Mahatma Gandhi Vidyamandir’s Loknete Vyankatrao Hiray Arts, Science and Commerce College Panchavati (Affiliated to Savitribai Phule Pune University, Pune) Nashik, MS, India-422003
Academic Editor: Julio A. Seijas

https://doi.org/10.3390/ecsoc-26-13543 (registering DOI)
Abstract:

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.

Keywords: DFT, Chalcone, TMDHI, PMDHI

 
 
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