Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Dalila Hammoutène"'
Publikováno v:
Molecules, Vol 29, Iss 13, p 3140 (2024)
Copper squarate is a metal–organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on explor
Externí odkaz:
https://doaj.org/article/1205819c61bb49a19c3e55556c16f6c1
Publikováno v:
Heliyon, Vol 5, Iss 9, Pp e02330- (2019)
A gas-phase mechanism reaction of maleimide with urea or thiourea was studied by DFT method. A comparison between atomic charges, Fukui index evaluation and Frontier orbitals theory was carried out. The involvement of pre- and post-reactive complexes
Externí odkaz:
https://doaj.org/article/8fdeeb4f13e44b938774fac4808a8b67
Publikováno v:
Journal of the Iranian Chemical Society. 19:1159-1165
The M06/6-31+G(d) method has been used to study the reactivity of the two forms of curcumin (enol and keto). The energies needed for the three thermodynamic mechanisms: HAT, SET-PT and SPLET, have been calculated, in different solvents, to determine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d01d4ec6b0948df313860f5483bbe267
https://doi.org/10.1007/s13738-021-02369-8
https://doi.org/10.1007/s13738-021-02369-8
Autor:
Ala Eddine, Tourchi, Aicha, Benabdelkrim, Dalila, Hammoutène, Saida, Ben Yaghlane, Hassan H, Abdallah, Ridha, Ben Said, Roberto, Linguerri, Majdi, Hochlaf
Publikováno v:
The journal of physical chemistry. A. 124(52)
We carried out a theoretical, fully
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::603db93957f4525169d55b044def1891
https://pubmed.ncbi.nlm.nih.gov/33347316
https://pubmed.ncbi.nlm.nih.gov/33347316
Publikováno v:
International Journal of Quantum Chemistry. 120
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::acced3e1eb3f4d8aea75df55d550031e
https://doi.org/10.1002/qua.26172
https://doi.org/10.1002/qua.26172
Publikováno v:
Heliyon, Vol 5, Iss 9, Pp e02330-(2019)
Heliyon
Heliyon
A gas-phase mechanism reaction of maleimide with urea or thiourea was studied by DFT method. A comparison between atomic charges, Fukui index evaluation and Frontier orbitals theory was carried out. The involvement of pre- and post-reactive complexes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0a80c9c95cc057092fd409ff59c0f62
http://www.sciencedirect.com/science/article/pii/S2405844019359900
http://www.sciencedirect.com/science/article/pii/S2405844019359900
Autor:
Hadda Bougherra, Nour Elyakine Amraoui, Dalila Hammoutène, Tahar Amrouche, A. Adkhis, O. Berradj
Publikováno v:
Journal of Molecular Structure. 1232:130040
Three new mixed-ligand complexes of the type [Co(Hdmg)2(Ura)X], where Hdmg = dimethylglyoximato anion, Ura = uracil, and X = Cl, Br, or I, were synthesized and characterized using elemental analyses, molar conductance, IR and UV–visible spectroscop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d35382a665c7cf74a8e14fba5f972ffa
https://doi.org/10.1016/j.molstruc.2021.130040
https://doi.org/10.1016/j.molstruc.2021.130040
Publikováno v:
physica status solidi (b). 258:2000289
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29a81302edfa12b3b198515ddcca0bfe
https://doi.org/10.1002/pssb.202000289
https://doi.org/10.1002/pssb.202000289
Publikováno v:
Inorganic Chemistry Communications. 119:108078
In this work we have studied copper ion Cu(I) interaction with separated or adjacent nucleotides: Adenosine A-Cu(I), Thymidine T-Cu(I) and [Adenosine-Thymidine Cu(I)2]. The structures and thermodynamic stabilities of these molecules were studied in t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d6c2a986e40e27df2c28165ce35edb5
https://doi.org/10.1016/j.inoche.2020.108078
https://doi.org/10.1016/j.inoche.2020.108078
Publikováno v:
Computational and Theoretical Chemistry. 1060:58-65
The antioxidant activity of the four forms of tocopherol has been investigated in gas phase and in different solvents using PBE0/6-31+G(d) level of theory. The three main working mechanisms, homolytic hydrogen atom transfer (HAT), single electron tra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f31c6f8b46e9d380f13f4cc9afe969e0
https://doi.org/10.1016/j.comptc.2015.02.018
https://doi.org/10.1016/j.comptc.2015.02.018