Articles Scientifiquehttp://dspace.univ-msila.dz:8080//xmlui/handle/123456789/51342024-03-28T21:47:59Z2024-03-28T21:47:59ZDFT study of the condensation products of 2‑chloro‑3‑formylquinolines with o‑aminophenol, o‑aminothiophenol and o‑phenylenediamineNabila BenabilaHafda MerouaniNadjia LatelliAbd Alghani MayChristophe MorellLynda MerzoudHenry Chermettehttp://dspace.univ-msila.dz:8080//xmlui/handle/123456789/426562024-03-18T09:26:30Z2023-01-01T00:00:00ZDFT study of the condensation products of 2‑chloro‑3‑formylquinolines with o‑aminophenol, o‑aminothiophenol and o‑phenylenediamine
Nabila Benabila; Hafda Merouani; Nadjia Latelli; Abd Alghani May; Christophe Morell; Lynda Merzoud; Henry Chermette
The reaction mechanism for the synthesis of quinoline-fused benzo/dia/oxa/thia/zepins is investigated using the DFT/
B3LYP/6-31G(d) method. DFT conceptual reactivity indices analysis allows classifcation of o-aminophenol (2, X =O),
o-aminothiophenol (2, X=S) and o-phenylenediamine (2, X=N) and R-substituted 2-chloroquinoline-3-carbaldehydes (1
ac) as strong electrophiles, suggesting a polar process. Besides, Parr functions and Fukui indices predict the most reactive
sites for observed experimentally product formation, in agreement with the dual descriptor analysis. In the energy aspect,
there is no efect of the R (R= CH3, OCH3) substituent on the thermodynamic quantities, whereas the substitution of the X
has a remarkable efect. The products (4a–c, X=N) are the most stable, and their cyclizations are the easiest. An extended
analysis was performed using the activation strain model/energy decomposition analysis ASM/EDA model. The obtained
results indicate that the orbital interaction and electrostatic stabilizations are the principal factors favoring the reaction with
X=N. Topological analysis of the electron localization function (ELF) of the bending point structures along the reaction
path indicates that the reaction occurs via a non-concerted two-step mechanism
2023-01-01T00:00:00ZDegradation by hydrolysis of three triphenylmethane dyes: DFT and TD‑DFT studyDjamel TaharchaoucheNadjia LatelliHafda MerouaniBoussebbat WahibaNaima MechehoudNadia OuddaiChristophe MorellLynda MerzoudHenry Chermettehttp://dspace.univ-msila.dz:8080//xmlui/handle/123456789/425912024-03-14T11:00:52Z2023-01-01T00:00:00ZDegradation by hydrolysis of three triphenylmethane dyes: DFT and TD‑DFT study
Djamel Taharchaouche; Nadjia Latelli; Hafda Merouani; Boussebbat Wahiba; Naima Mechehoud; Nadia Ouddai; Christophe Morell; Lynda Merzoud; Henry Chermette
DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green
(MG), Brilliant Green (BG) and Ethyl Green (EG)] are performed with several exchange–correlation functional (global GGA,
hybrids and range-separated). Using time-dependent density functional theory, the theoretical ultraviolet–visible absorption
spectra of the three cationic dyes are obtained and obey the trend for the λmax: GGA>hybrid>range-separated functional.
Thanks to the transition state theory, the barriers of hydrolysis mechanism of the cation structures dyes were obtained in
gas and solution phase. It is shown that, for these systems the barriers are in order: BG+ < MG+ < EG2+ in gas and solution
phase. In the two phases, the CAM-B3LYP functional gives the highest barriers and the M06 gives the lowest ones
2023-01-01T00:00:00ZThe effect of chemical treatment on the mechanical and thermal 3 properties of composite materials based on clay reinforced with 4 sawdustFadhila MouissaAzzedine BenyahiaMokhtar DjehicheKamel BelmokreNadir DeghfelAli RedjemZine El Abidine Rahmounihttp://dspace.univ-msila.dz:8080//xmlui/handle/123456789/296462022-06-19T09:36:52Z2022-01-01T00:00:00ZThe effect of chemical treatment on the mechanical and thermal 3 properties of composite materials based on clay reinforced with 4 sawdust
Fadhila Mouissa; Azzedine Benyahia; Mokhtar Djehiche; Kamel Belmokre; Nadir Deghfel; Ali Redjem; Zine El Abidine Rahmouni
This study investigates the effect of the chemical treatment of sawdust on the mechanical and
16 thermal properties of a clay composite reinforced with sawdust in variable mass proportions: 0.5, 1, 1.5, 2 and
17 2.5%, intended for use as brick in rural houses in desert areas. The sawdust was chemically treated with 5 wt%
18 NaOH and 0.01 wt% KMnO4 solutions. The mechanical test results of the reinforced composite with alkali-
19 treated sawdust show an increase in flexural and compression strength, reaching a maximum value of 0.89 and
20 4.85 MPa, respectively. However, the thermal test results show a significant decrease in the thermal conductivity
21 of the sawdust-reinforced composite. The best result recorded is that of untreated sawdust, which has a value of
22 0.37 (W.m 1.K 1) compared to the one reinforced with treated sawdust
2022-01-01T00:00:00ZExtraction, separation and biological activities of some secondary metabolites from the plant Cytisus purgansBENAICHE Ghaniahttp://dspace.univ-msila.dz:8080//xmlui/handle/123456789/269552021-10-14T08:23:47Z2021-01-01T00:00:00ZExtraction, separation and biological activities of some secondary metabolites from the plant Cytisus purgans
BENAICHE Ghania
In this study, Seseli praecox of Algerian flora was investigated regarding their polyphenolic and
flavonoids contents using the Folin–Ciocalteu and aluminum chloride colorimetric methods,
respectively. TPC of crude aqueous ethanolic extract was 44mg± 0.09GAE/gDw, while, TFC have values
of 1.53mg±0.01 QuercetinE/gDw and 6.93mg±0.01 RutinE/gDw for ethanolic extract, which mean that
this plant is relatively poor source of polyphenols and flavonoids . In the other side, the polyphenolic
extract of this plant was evaluated for its reducing power. The capacity of the extract to reduce the ferricferricyanide
complex to the ferrous-ferricyanide complex mention that Seseli praecox showed a very high
iron reducing power activity with Ec50=0.25mg/ml.
2021-01-01T00:00:00Z