Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Abdelilah Benallou"'
Autor:
Abdelilah Benallou
Publikováno v:
Journal of Taibah University for Science, Vol 13, Iss 1, Pp 105-111 (2019)
The mechanism formation of adenine is determinate in the gas phase, by using density functional theory (DFT) method at the B3LYP hybrid together with 6-311g(d,p) basis set level. Thus, we have investigated the structures and mechanisms pathway as wel
Externí odkaz:
https://doaj.org/article/8761ce5c4df24610b4b30302a8096eaa
Publikováno v:
Heliyon, Vol 4, Iss 2 (2018)
The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study. Conceptual DFT analyses of the most favorable adduct fused/exo shows
Externí odkaz:
https://doaj.org/article/6981220a8f7441819ee4b7d3b3d8be7c
Publikováno v:
Chemistry Africa. 3:99-109
Isothiocyanates (ITCs) was recognized as anticancer properties, few attempts that were performed to prepare this product through exploiting the relative sensitivity of 1,4,2-oxathiazole derivative utilizing fragmentation process, for which some perti
Autor:
Abdelilah Benallou
Publikováno v:
Computational and Theoretical Chemistry. 1154:17-25
A theoretical investigation study by the molecular electron density theory (MEDT) of the role of solvent toluene in the Hetero-Diels-Alder (HDA) reaction of isoselenazole with symmetrical acetylenic dienophiles is carried out, and also a comparative
Publikováno v:
Journal of Fluorine Chemistry. 219:79-91
The goal of the present study is to make a comprehension of the connection between selectivity and polarity, in that fact this reaction process was studied in presence of toluene, THF and DMSO solvent through Molecular Electron Density Theory (MEDT)
Publikováno v:
Chemistry Africa. 2:423-434
A defined theoretical study was performed, the mainly factors controlling the preparation of 3-fluoroalkylated 1,4,2-oxathiazoles were completely investigated, to this end, the B3LYP/6–31G(d) computational level within the Molecular Electron Densit
Autor:
Abdelilah Benallou
Publikováno v:
Computational and Theoretical Chemistry. 1101:68-73
Trimer and tetramer of HCN are quite important for adenine formation in the oligomerization process, and at this end, the mechanism formation of these species are determinates in the gas phase, by using density functional theory (DFT) method at the B
Autor:
Abdelilah Benallou
Publikováno v:
Computational and Theoretical Chemistry. 1097:79-82
The dimerization reaction for the formation of HCN dimer from two molecules HCN in the gas phase, has been studied theoretically using density functional theory (DFT) method at the B3LYP hybrid together with 6-311g(d, p) basis set level. The mechanis
Publikováno v:
Journal of molecular graphicsmodelling. 91
The notion of aromaticity is an elusive concept, typically delineated as an electron delocalization pattern within a cyclic structure, and is characterized by unusual stability, reactivity, and other properties. Recently, the aromatic concept has bee
Autor:
Abdelilah Benallou, Abdelilah, Lakbaibi, Zouhair, El Alaoui El Abdallaoui, Habib, Garmes, Hocine
The [3+2] cycloaddition (32CA) reaction between nitrone and an electronic deficient methyl acetylene carboxylate (MAC) was studied within the Molecular Electron Density Theory (MEDT) by using DFT functional combined with B3LYP and 6-31+(d,p) as a bas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cce415d021115705d1b0defdfbbb5206