Synthesis, spectroscopic, crystal structure and Hirshfeld surface analysis and DFT calculations of (E)-N-(2,6-dichlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine

ЖСХ, т.65, №8, 2024, 130885

Received: February, 25, 2024
Revised: April, 1, 2024
Accepted for publication: April, 13, 2024
DOI 10.26902/JSC_id130885
EDN: ILUZLY
Views: 276

¹ Department of Physics, Faculty of Sciences, Ondokuz Mayıs University, Atakum, Samsun, Turkey

² Department of Chemistry, Faculty of Sciences, Ondokuz Mayıs University, Atakum, Samsun, Turkey

In this study, experimental methods X-ray single crystal analysis, UV-vis spectroscopy and FTIR spectroscopy, and theoretical methods Density Functional Theory (DFT) were used to study the structure of the new Schiff base (E)-N-(2,6-dichlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine. Theoretical calculations of the title compound and FTIR harmonic vibration frequencies were carried out using B3LYP methods with the 6-31G(d,p) basis set. The optical properties have been studied by DFT calculation and the experimental UV-Vis spectrum presents its contribution to the HOMO–LUMO boundary. The molecular electrostatic potential map (MEP-ESP), analysis of frontier molecular orbitals (FMO), and determination of thermodynamic properties for the title compound were conducted using identical levels of theory. Besides, the structural state and crystal packing of the title compound were analyzed using molecular structure, Hirshfeld surfaces, interactions energies, energy frameworks and electrophilicity-based charge transfer (ECT) with DNA bases.

Keywords: crystal structure, X-ray diffraction, Hirshfeld surface analysis, fingerprint plots, ECT

Импакт-фактор 2023 1.2
Срок опубликования 4 мес

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