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- Title
Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR spectroscopy, Hirshfeld, NBO, Frontier Molecular Orbitals, MEP and Electrophilicity-based Charge Transfer Analysis.
- Authors
Suhta, Abdurrahman
- Abstract
Summary: In this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compound's structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint plots, net charges, Electrophilicity-based Charge Transfer (ECT), Natural Bond Orbital analysis and global chemical reactivity descriptors.
- Subjects
FRONTIER orbitals; CHARGE transfer; X-ray diffraction; SCHIFF bases; FOURIER transform infrared spectroscopy; REACTIVITY (Chemistry)
- Publication
Journal of the Chemical Society of Pakistan, 2023, Vol 45, Issue 5, p439
- ISSN
0253-5106
- Publication type
Article
- DOI
10.52568/001389/jcsp/45.05.2023