Zobrazeno 1 - 10
of 1 616
pro vyhledávání: '"José, Elguero"'
Publikováno v:
Molecules, Vol 28, Iss 22, p 7507 (2023)
In the search for common bonding patterns in pure and mixed clusters of beryllium and magnesium derivatives, the most stable dimers and trimers involving BeX2 and MgX2 (X = H, F, Cl) have been studied in the gas phase using B3LYP and M06-2X DFT metho
Externí odkaz:
https://doaj.org/article/1a399fbbaea2413981bcaaed6a48744c
Autor:
Iñigo Iribarren, Dr. Goar Sánchez‐Sanz, Prof. José Elguero, Prof. Ibon Alkorta, Dr. Cristina Trujillo
Publikováno v:
ChemistryOpen, Vol 10, Iss 8, Pp 724-730 (2021)
Abstract The formation of molecular hydrogen as well as the possibility of using coinage metal hydrides as a prospective complex to produce hydrogen was presented in this work. Therefore, the reactions involving the interaction between two coinage me
Externí odkaz:
https://doaj.org/article/04e2d7f4bc9a40bb9e98df3cff6de146
Publikováno v:
Chemistry, Vol 3, Iss 1, Pp 28-38 (2021)
By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexa
Externí odkaz:
https://doaj.org/article/aa8b8a71180b40559919f339e0dcd0a3
Autor:
David Núñez Alonso, Marta Pérez-Torralba, Rosa M. Claramunt, M. Carmen Torralba, Patricia Delgado-Martínez, Ibon Alkorta, José Elguero, Christian Roussel
Publikováno v:
ACS Omega, Vol 5, Iss 39, Pp 25408-25422 (2020)
Externí odkaz:
https://doaj.org/article/043c5fa9a0f54e2fad858772e4d49d68
Autor:
José F. Marco, Juan Z. Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B. Oña, Diego R. Alcoba, Maxime Ferrer, José Elguero, Luis Lain, Alicia Torre, Josep M. Oliva-Enrich
Publikováno v:
ACS Omega. 8:13993-14004
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::326f46ab9b0c290f988eada7831af4b3
https://doi.org/10.1021/acsomega.3c00422
https://doi.org/10.1021/acsomega.3c00422
Publikováno v:
Crystal Growth & Design. 23:1145-1161
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21c0d2535e61abe610038257b76ad2e3
https://doi.org/10.1021/acs.cgd.2c01271
https://doi.org/10.1021/acs.cgd.2c01271
Autor:
Ibon Alkorta, José Elguero
Publikováno v:
Canadian Journal of Chemistry. 101:1-10
A theoretical study of the reactivity of pyrazaboles with amines and pyrazoles has been carried out at DFT level in gas phase, toluene and water media. The reaction with amines yields two molecules of pyrazolylboranes, while the reaction with pyrazol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::447e232a92be97ec55c9285a46db0690
https://doi.org/10.1139/cjc-2022-0175
https://doi.org/10.1139/cjc-2022-0175
Publikováno v:
Molecules, Vol 26, Iss 11, p 3401 (2021)
Intramolecular interactions are shown to be key for favoring a given structure in systems with a variety of conformers. In ortho-substituted benzene derivatives including a beryllium moiety, beryllium bonds provide very large stabilizations with resp
Externí odkaz:
https://doaj.org/article/f24e359151d24b2a81434712f0edf771
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
Abstract Theoretical calculations at the G4MP2 level of theory demonstrate that it is possible to activate dinitrogen to make it react in dipolar cycloadditions using neutral beryllium derivatives and other neutral metallic compounds. For the particu
Externí odkaz:
https://doaj.org/article/69d3f115bd5346fa86c1d280b33e2631
Publikováno v:
Structural Chemistry.
The reaction of seventeen borane derivatives of five-membered N-heterocyclic rings (BNHRs) with CO2 has been studied by means of DFT calculations. Several non-covalent complexes between the BNHRs and CO2 which evolve through a TS in a single adduct f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6fd3f990e12ba94205f67ea43979fa99
https://doi.org/10.1007/s11224-023-02170-8
https://doi.org/10.1007/s11224-023-02170-8