Synthesis, characterisation and DFT studies of three Schiff bases derived from histamine

Autor:	Abdellah Khelifa, Abdelaziz. Kadri, Lasnouni Touafri, Salah Chafaa, Abdelkader Hellal
Rok vydání:	2017
Předmět:	010405 organic chemistry Band gap Chemistry Organic Chemistry Condensation 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Electronegativity Computational chemistry Ionization Electron affinity Electrophile Molecule HOMO/LUMO Spectroscopy
Zdroj:	Journal of Molecular Structure. 1149:750-760
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2017.08.052
Popis:	In this paper, we report first, the synthesis and characterisation of three Schiff bases derived from histamine by condensation of histamine with various aldehydes. Then, we present a detailed DFT study based on B3LYP/6-31G(d,p) of geometrical structures and electronic properties of these compounds. The study was extended to the HOMO-LUMO analysis to calculate the energy gap (Δ), Ionisation potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ), Electrophilicity (ω), Electronegativity (χ) and Polarisability (α). The calculated HOMO and LUMO energy reveals that the charge transfers occurring within the molecule. On the basis of vibration analyses, the thermodynamic properties of the titles compound were also calculated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::51d3b97fce891d10d15743f730ca3a20 https://doi.org/10.1016/j.molstruc.2017.08.052 Zobrazit plný text záznamu Full Text from ScienceDirect