Zobrazeno 1 - 10 of 87 pro vyhledávání: '"Alain Sevin"'
2
A theoretical study of the bonding in NO, (NO)2, (NO)2−and (NO)22−using a topological analysis of the electron localization function
Autor: Hilaire Chevreau, Christine Dézarnaud-Dandine, Alain Sevin, Franck Fuster
Publikováno v: Phys. Chem. Chem. Phys.. 6:3228-3234
The topological analysis of the ELF function calculated at the DFT level for (NO)2, (NO)2− and (NO)22− reveals a regular variation in the NN bonding. In the neutral species, a very weak attraction results form the fluctuation of a small electron
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4b7be26e04a2db263d4b31a6b7316500
https://doi.org/10.1039/b401310g
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3
Catalytic Model Reactions for the HCN Isomerization. I. Theoretical Characterization of Some Water-Catalyzed Mechanisms
Autor: Alain Sevin, Fabrice Gardebien
Publikováno v: The Journal of Physical Chemistry A. 107:3925-3934
An ab initio study is presented for the HCN ⇌ HNC isomerization catalyzed by one, two, three, and four water molecules. Two mechanisms are proposed in the monohydrated case and one for each of the other cases. Four and six complexes have been deter
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e5829f2f8fdecda2beee716d91e4cdcd
https://doi.org/10.1021/jp022238a
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4
Catalytic Model Reactions for the HCN Isomerization. II. Theoretical Investigation of an Anionic Pathway
Autor: Alain Sevin, Fabrice Gardebien
Publikováno v: The Journal of Physical Chemistry A. 107:3935-3941
A catalytic mechanism is proposed by the present ab initio study for HCN isomerization. This mechanism has to be considered in the context of the reactivity in cometary atmospheres because it supposes the interaction of acold electron with a hydrated
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c854611e123cabc24dd24b85f36271ce
https://doi.org/10.1021/jp0222393
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5
On the Potential Catalytic Role of Electron Capture in Gas-Phase Condensation Reactions: A Theoretical Exploratory Study of the CH2O2 and CH3ON Systems
Autor: Alain Sevin, Hilaire Chevreau, Fabrice Gardebien, Christine Dézarnaud-Dandine
Publikováno v: ChemPhysChem. 2:583-590
The potential activation by electron capture of H2+CO2 or CO+H2O reactions, leading to HCOOH (formic acid), and of CO+NH3, HCN+H2O and HNC+H2O reactions, leading to HC(O)NH2 (formamide), have been studied theoretically. Ab initio calculations at the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfc08e1c1082531488ca70a5cd141c4b
https://doi.org/10.1002/1439-7641(20011015)2:10<583::aid-cphc583>3.0.co
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7
An electron localization function study of the strain energy in carbon compounds
Autor: Hilaire Chevreau, Alain Sevin
Publikováno v: Chemical Physics Letters. 322:9-14
It is shown, through an electron localization function (ELF) analysis of the strain in carbon compounds, that, globally, the valence basins V(CH) and V(CC) tend to preserve a VSEPR (valence shell electron pair repulsion) geometry. This point is clear
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::acef5bdf50b94d7b391548e56146eccc
https://doi.org/10.1016/s0009-2614(00)00335-3
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8
A theoretical exploratory study of low-energy (1–2 eV) electron catalysis in the gas phase process
Autor: Alain Sevin, Christine Dézarnaud-Dandine, Elise Boullant, Hilaire Chevreau
Publikováno v: Chemical Physics. 254:99-108
It is shown that electron capture by a reactant may catalyze condensation reactions that otherwise would require higher activation energies in the neutral state. Two competitive processes have been examined in the CO2H2 system: (a) CO 2 +H 2 → HCOO
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::db4ff71bd30a65427d46c2ec79efaae9
https://doi.org/10.1016/s0301-0104(00)00016-1
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9
Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution
Autor: Franck Fuster, Bernard Silvi, and Alain Sevin
Publikováno v: The Journal of Physical Chemistry A. 104:852-858
The topological analysis of the electron localization function ELF provides a partition of the molecular space into basins of attractors which have a clear chemical signification. The hierarchy of these basins is given by the bifurcation of the local
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::58aff1e2b60e76d58ee759a2c2d6122c
https://doi.org/10.1021/jp992783k
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10
A DFT/Electron Localization Function (ELF) Study of the Bonding of Phosphinidenes with N-Heterocyclic Carbenes
Autor: Alain Sevin, Gilles Frison
Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 1999, 103 (50), pp.10998-11003. ⟨10.1021/jp991550q⟩
Journal of Physical Chemistry A, American Chemical Society, 1999, 103 (50), pp.10998-11003. ⟨10.1021/jp991550q⟩
Scopus-Elsevier
International audience; The bonding between model phosphinidene PH and two types of cyclic Arduengo's carbenes, the aromatic C3H4N2 (1) and the related saturated C3H6N2 (2) species, respectively, have been analyzed in terms of the electron localizati
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d355129a013124d3fc103fbfb9f14cf
https://doi.org/10.1021/jp991550q
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