Department
Departement of Chemistry
Research Interests
Specialized in Departement of Chemistry. Focused on academic and scientific development.
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Recent Publications
DFT study of the condensation products of 2‑chloro‑3‑formylquinolines with o‑aminophenol, o‑aminothiophenol and o‑phenylenediamine
B3LYP/6-31G(d) method. DFT conceptual reactivity indices analysis allows classification 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 effect of the R (R = CH3, OCH3) substituent on the thermodynamic quantities, whereas the substitution of the X
has a remarkable effect. 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.
Citation
M. BENABILA Nabila, (2023-10-09), "DFT study of the condensation products of 2‑chloro‑3‑formylquinolines with o‑aminophenol, o‑aminothiophenol and o‑phenylenediamine", [national] Theoretical Chemistry Accounts , Springer
Theoretical study of the mechanism and regioselectivity of the cycloaddition of 2-Chloroquinoline-3-carbaldehyde with o-aminophenol, o-aminothiophenol and o-phenylenediamine
Citation
M. BENABILA Nabila, (2023-07-09), "Theoretical study of the mechanism and regioselectivity of the cycloaddition of 2-Chloroquinoline-3-carbaldehyde with o-aminophenol, o-aminothiophenol and o-phenylenediamine", [international] 19th Asian Chemical Congress July 09-14,2023 , Istanbul Technical University, Istanbul Türkiye
A molecular electron density theory study of the condensation product sof 2- Chloroquinoline-3-carbaldehyde with o-aminophenol
investigated using the DFT/B3LYP/6-31G(d) method. DFT conceptual reactivity indices
analysis allows classification of o-aminophenol (II), and R-substituted 2-chloroquinoline-3-
carbaldehydes (I ac) as strong electrophiles, suggesting a polar process. Reduction of (III) with
lithium aluminum hydride affordeddihydroquinobenzodiazepine (IV). Besides Parrfunctions
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
effect of the R (R=CH3, OCH3) substituent on the thermodynamic quantities. Topological
analysis of the electron localization function (ELF) of the bending point structures along the
reaction pathindicates that the reaction occurs via a non-concerted two-step mechanism.
Key words: benzoxazepinesfusedquinoline, DFT, ELF,
Citation
M. BENABILA Nabila, (2022), "A molecular electron density theory study of the condensation product sof 2- Chloroquinoline-3-carbaldehyde with o-aminophenol", [national] Premier séminaire national sur les substances bioactives ‗webinaire‘ , Université MOHAMED BOUDIAF de M‘sila Département de chimie, Faculté des Sciences