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

Suhta, Abdurrahman; Cicek, Ceren; Çoruh, Ufuk; Ağar, Erbil; Lopez, Ezequiel

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

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Suhta A., Cicek C., Çoruh U., Ağar E., Lopez E. M. V.

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, vol.45, no.5, pp.439-452, 2023 (SCI-Expanded)

Publication Type: Article / Article
Volume: 45 Issue: 5
Publication Date: 2023
Journal Name: JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Analytical Abstracts, Chemical Abstracts Core
Page Numbers: pp.439-452
Ondokuz Mayıs University Affiliated: Yes

Abstract

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 global chemical reactivity descriptors.