imane djellala

Specialty: 
chimie théorique et computationnelle
Department: 
Faculty: 
Campus: Ancien Campus
  • djellala.imane@univ-guelma.dz
Doctoral advisor: 
Google Scholar Link: 
Rersearchgate Link: 
ORCID: 

Thesis title

Doctoral thesis title: 
lnvestigation des interactions intermoléculaires dans les complexes d'inclusion de pyroquilone avec les cucurbit[n]uriles (n = 7,8) par la DFT dispersée.

Thesis title (Ar)

Doctoral thesis title (Ar): 
.المشتت DFT التحقيق في التفاعلات بين الجزيئات في معقدات تضمين بيروكيلون مع القرع [ن] (ن = 7.8) عن طريق

Thesis title (Fr)

Doctoral thesis title (Fr): 
lnvestigation des interactions intermoléculaires dans les complexes d'inclusion de pyroquilone avec les cucurbit[n]uriles (n = 7,8) par la DFT dispersée.

keywords

Keywords: 
DFT ; NCI ; AIM ; HOMO-LUMO

keywords (Ar)

Key words (Ar): 
DFT ; NCI ; AIM ; HOMO-LUMO

keywords (Fr)

Key words (Fr): 
DFT ; NCI ; AIM ; HOMO-LUMO

Abstract

Abstract: 

The host-guest inclusion complexes of pyroquilon (Pyn)with two cucurbit[n]urils
(CB[7] and CB[8]) were investigated by the density functional theory including dispersion
correction (DFT-D3) method using the following functional, B3LYP and M06-2X with the split
valence double zeta 6-31G(d) basis set in both gas and aqueous phases.

Abstract (Ar)

Abstract (Ar): 

تم فحص مجمعات تضمين الضيف المضيف من بيروكيلون (Pyn) مع اثنين من القرعيات (CB [7] و CB [8]) بواسطة نظرية الكثافة الوظيفية بما في ذلك طريقة تصحيح التشتت (DFT-D3) باستخدام الطريقة الوظيفية التالية ، B3LYP و M06-2X مع أساس انقسام التكافؤ المزدوج زيتا 6-31G (د) مثبت في كل من المرحلتين الغازية والمائية.

Abstract (Fr)

Abstract (Fr): 

The host-guest inclusion complexes of pyroquilon (Pyn)with two cucurbit[n]urils
(CB[7] and CB[8]) were investigated by the density functional theory including dispersion
correction (DFT-D3) method using the following functional, B3LYP and M06-2X with the split
valence double zeta 6-31G(d) basis set in both gas and aqueous phases.

Scientific publications

Scientific publications : 

 

1- IMANE Djellala, LEILA Nouar, FATIHA, Madi, et al., Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit [n] urils (n= 7, 8) using DFT-D3 correction dispersion. Journal of Molecular Liquids, 2020, p. 113233.

2- Gheribi Meryem, Ksouri Rabah, Madi Fatiha, Nouar Leila, Bouhadiba AbdelAziz, Djellala  Imane, Merdes Rachid, Computational investigation of vanillin@βetacyclodextrin inclusion complex: Electronic and intermolecular analysis. Journal of Molecular Liquids, 2020, p. 114839.

3- Guendouzi, Oukacha, Leila Nouar, Abdelkrim Guendouzi, Fatiha Madi, Mostefa Boumediene, Fatima Yahia Cherif, Amina Hendi, Imane Djellala, and Mohammed Elkeurti. "Conformational Investigation of the Encapsulation of Nicotinic Acid Into β‐Cyclodextrin." Chemistry Select 6, no. 8 (2021): 1823-1832.

4- Mezari, Y., L. Nouar, F. Madi, A. Guendouzi, I. Djellala, I. Lafifi, R. Merdes, A. Bouhadiba, and B. Houari. "Theoretical investigation of inclusion complex of 2-methyl mercaptophenothiazine with hydroxy propyl β-cyclodextrin by DFT approaches." BULGARIAN CHEMICAL COMMUNICATIONS (2021): 196.

5- Rayenne Kadri, Djellala Imane, Bouhadiba Abdelaziz, Nouar Leila, Madi Fatiha, Guendouzi Abdelkrim, Gassoumi Bouzid, Lafifi Ismahan, Houari Brahim, and Omeddour Rabah. "Molecular modeling study of structures, Hirschfield surface, NBO, AIM, RDG, IGM and 1HNMR of thymoquinone/hydroxypropyl-β-cyclodextrin inclusion complex from QM calculations." Journal of Molecular Structure (2021): 131565.

 

Scientific conferences

Scientific conferences: 

Communications International

1- Encapsulation of Anti-tumoral drug Emodin within cucurbit[n]Uril, (n=6,7 and 8) :A DFT calculations, 13th International Days oh Theoretical and Computational Chemitrsy (13JCTC) February 02-03 ,2020,University of Biskra, ALGERIA.

2-  Interactions in inclusion complex of anti-tumoral drug Emodin with cucurbit[n]Uril: DFT computational studies, Third International Symposium Medicinal Plants and Materials (MPM-2020) February 25-27 ,2020, University of Tebessa, ALGERIA.

3-Biological and fungicidal activity of inclusion complexes of fungicide chlorothalonil with β-cyclodextrin and hydroxypropyl-β-cyclodextrin, Sixieme mgibr workshop internationale « Les plantes à parfum Aromatiques, Médicinales et condimentaires » Vertus et perspectives de développement, 21-22 Décembre 2020, University of Tlemcen, ALGERIA.

4-Computational study of inclusion complex of nedaplatin with cucurbit[7]uril: Electronic and intermolecular interactions investigations,1st International conference on _Sustainable Energy and Advanced MaterialsIC-SEAM’21 April 21-22,2021,University of Ouargla, ALGERIA.

Communications National

1-  DFT study of inculsion complexes of Anti-Tumoral Drug Emodinwithcucurbit[n]Uril, (n=6,7), Les 1ère Journées d'étude sur la chimie et sesapplications (JECA-1-2019) November 27,2020,University of Batna, ALGERIA.

2- A DFT study of inclusion complexes between lidocaine and beta cyclodextrin in vacuum and in water, 1ère séminaire national sur la chimie appliquée et la modélisation moléculaire (SNCAMM-2019) September 26,2020, University of Guelma, ALGERIA.

3-Interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion, Le 2ème Séminaire National des Sciences d’Interfaces Chimie-Biologie, 20 Février 2021, université de Souk Ahras.

4-Theoretical investigation of host–guest interactions between pesticide pyroquilon with two different cucurbit[n]uril, la 13eme journée thésards sur la Chimie Appliquée et la Modélisation Moléculaire ,15Décembre 2021, université de Guelma.