Zobrazeno 1 - 10
of 32
pro vyhledávání: '"Abderrahim Boutalib"'
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 5, Iss 4, Pp 218-224 (2014)
DFT calculations predict the existence of three stable conformations (one opened and two closed conformations) of the new class of nucleoside with various substituents (X = H, CH3, F, Cl, and Br). The calculations predict also that the two closed con
Externí odkaz:
https://doaj.org/article/e16719c303dc4276af71a10a6a7455a3
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 5, Iss 4, Pp 218-224 (2014)
DFT calculations predict the existence of three stable conformations (one opened and two closed conformations) of the new class of nucleoside with various substituents (X = H, CH3, F, Cl, and Br). The calculations predict also that the two closed con
Externí odkaz:
https://doaj.org/article/b4f2e754afcf47eb8ba9d6e9bbfe5421
Publikováno v:
Orbital: The Electronic Journal of Chemistry, Vol 4, Iss 4, Pp 235-244 (2013)
X3Al-YC4H4 (X = H, F, Cl and Br; Y = O in furan, Y=NH in pyrrole, and Y = S in thiophen) have been investigated as donor−acceptor complex types using the DFT level of theory. Both staggered and eclipsed conformations have been examined. For all com
Externí odkaz:
https://doaj.org/article/a47642b5589e48deb044cdaed8ae2f79
Autor:
Abderrahim Boutalib, Jean-Claude Daran, Abdelkhalek Riahi, Amal Feddouli, My Youssef Ait Itto
Publikováno v:
Journal of Sulfur Chemistry
Journal of Sulfur Chemistry, Taylor & Francis, 2013, 34 (3), pp.250-258. ⟨10.1080/17415993.2012.729590⟩
Journal of Sulfur Chemistry, Taylor & Francis, 2013, 34 (3), pp.250-258. ⟨10.1080/17415993.2012.729590⟩
International audience; Highly diastereoselective 1,3-dipolar cycloaddition of in situ generated C,N-diaryl nitrilimines to (1R)-thiocamphor leads to chiral spiro-1,3,4-thiadiazolocamphane derivatives in good yields. The structures and stereochemistr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12588c77c35562723ae83213cf4fd69f
https://doi.org/10.1080/17415993.2012.729590
https://doi.org/10.1080/17415993.2012.729590
Publikováno v:
Open Chemistry, Vol 7, Iss 3, Pp 328-336 (2009)
The reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8efc7c5dc7ed1dad7b630300eda6425
https://doaj.org/article/2ed8e8c2d954425490240a110fe62ee6
https://doaj.org/article/2ed8e8c2d954425490240a110fe62ee6
Publikováno v:
Annales de chimie Science des Matériaux. 34:203-209
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::619346e121e41d04ca142f1d4e10da8e
https://doi.org/10.3166/acsm.34.203-209
https://doi.org/10.3166/acsm.34.203-209
Autor:
Abdeladim Guermoune, Hafid Anane, Soufiane El Houssame, Ignacio Nebot-Gil, Francisco Tomás, Abdelali El Guerraze, Abedellah Jarid, Abderrahim Boutalib
Publikováno v:
Open Chemistry, Vol 6, Iss 3, Pp 400-403 (2008)
The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce98ba3276b3d0761ec1d8c71410ce00
https://doaj.org/article/d90ce3cc73da4b92882ea8aaa10c2a71
https://doaj.org/article/d90ce3cc73da4b92882ea8aaa10c2a71
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 848:139-143
The mechanisms for the reactions of AlF with HCl have been characterized in detail using DFT as well as the ab initio method, including zero-point corrections. From the potential energy profile it can be predicted that the reaction process of forming
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b658e7c72adbabc252d27e326fe57fb6
https://doi.org/10.1016/j.theochem.2007.09.014
https://doi.org/10.1016/j.theochem.2007.09.014
Publikováno v:
Chemical Physics. 320:275-280
An ab initio computational study of the properties of the dihydrogen-bonded complexes of H 2 − n X n AlH ( n = 0–2; X = F, Cl) with the rare gas (Rg) compounds HArF and HKrF was carried out at the MP2(full)/6-311++G(2d,2p) level of theory. For al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::970e4f13107b9a740f7d0237cb0c10e6
https://doi.org/10.1016/j.chemphys.2005.07.028
https://doi.org/10.1016/j.chemphys.2005.07.028
Autor:
Aziz El Firdoussi, Abderrahim Boutalib
Publikováno v:
The Journal of Physical Chemistry A. 109:10582-10586
Structures of protonated alane-Lewis base donor-acceptor complexes H2X2AlNHn(CH3)(3-n)+ (X = F, Cl, and Br; n = 0-3) as well as their neutral parents were investigated. All the monocations H2X2AlNHn(CH3)(3-n)+ are Al-H protonated involving hypercoord
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::041becc77d7319968d6fbe243596cf02
https://doi.org/10.1021/jp0525890
https://doi.org/10.1021/jp0525890