Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes
Joint Authors
Suayid, Amina A.
Rifat, Hibah M.
Sinha, Lina.
Source
Journal of Saudi Chemical Society
Issue
Vol. 19, Issue 2 (31 Mar. 2015), pp.217-226, 10 p.
Publisher
Publication Date
2015-03-31
Country of Publication
Saudi Arabia
No. of Pages
10
Main Subjects
Abstract EN
Condensation of barbituric acid with hydrazine hydrate yielded barbiturichydrazone (L) which was characterized using IR, 1H NMR and mass spectra.
The Co(II), Ni(II) and Cu(II) complexes derived from this ligand have been synthesized and structurally characterized by elemental analyses, spectroscopic methods (IR, UV–Vis and ESR) and thermal analyses (TGA, DTG and DTA) and the structures were further elucidated using quantum chemical density functional theory.
Complexes of L were found to have the ML.nH2O stoichiometry with either tetrahedral or octahedral geometry.
The ESR data showed the Cu(II) complex to be in a tetragonal geometry.
Theoretical investigation of the electronic structure of metal complexes at the TD-DFT/B3LYP level of theory has been carried out and discussed.
The fundamental vibrational wavenumbers were calculated and a good agreement between observed and scaled calculated wavenumbers was achieved.
Thermal studies were performed to deduce the stabilities of the ligand and complexes.
Thermodynamic parameters, such as the order of reactions (n), activation energy DE*, enthalpy of reaction DH* and entropy DS* were calculated from DTA curves using Horowitz–Metzger method.
The ligand L and its complexes have been screened for their antifungal and antibacterial activities and were found to possess better biological activities compared to those of unsubstituted barbituric acid complexes.
American Psychological Association (APA)
Suayid, Amina A.& Rifat, Hibah M.& Sinha, Lina.. 2015. Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes. Journal of Saudi Chemical Society،Vol. 19, no. 2, pp.217-226.
https://search.emarefa.net/detail/BIM-546343
Modern Language Association (MLA)
Suayid, Amina A.…[et al.]. Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes. Journal of Saudi Chemical Society Vol. 19, no. 2 (Mar. 2015), pp.217-226.
https://search.emarefa.net/detail/BIM-546343
American Medical Association (AMA)
Suayid, Amina A.& Rifat, Hibah M.& Sinha, Lina.. Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT) and biological studies of barbituric–hydrazone complexes. Journal of Saudi Chemical Society. 2015. Vol. 19, no. 2, pp.217-226.
https://search.emarefa.net/detail/BIM-546343
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 225-226
Record ID
BIM-546343