Zobrazeno 1 - 10
of 1 622
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
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
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:
Molecules, Vol 26, Iss 11, p 3086 (2021)
Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to identify and characterize equilibrium structures and transition structures on the 1-oxo-3-hydroxy-2-propene: Lewis acid potential energy surfaces, with the acids LiH, LiF, BeH2, and B
Externí odkaz:
https://doaj.org/article/0dc7a7965eea43e9bdda81d866cb4d10
Publikováno v:
Crystals, Vol 11, Iss 4, p 391 (2021)
High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CB11H11—obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborat
Externí odkaz:
https://doaj.org/article/aa55cd120a42484ea0c9c3153dec8770
Autor:
Ibon Alkorta, José Elguero, Josep M. Oliva-Enrich, Manuel Yáñez, Otilia Mó, M. Merced Montero-Campillo
Publikováno v:
Molecules, Vol 25, Iss 24, p 5876 (2020)
In order to explore the angular strain role on the ability of Be to form strong beryllium bonds, a theoretical study of the complexes of four beryllium derivatives of orthocloso-carboranes with eight molecules (CO, N2, NCH, CNH, OH2, SH2, NH3, and PH
Externí odkaz:
https://doaj.org/article/56e3c6711aca440b8b5b38b66afa1dd2
Autor:
José Elguero, Ibon Alkorta
Publikováno v:
Molecules, Vol 25, Iss 21, p 5108 (2020)
The structures reported in the Cambridge Structural Database (CSD) for neutral metallacycles formed by coinage metals in their valence (I) (cations) and pyrazolate anions were examined. Depending on the metal, dimers and trimers are the most common b
Externí odkaz:
https://doaj.org/article/8095f66765844811bdd1a17ad8f00674
Publikováno v:
Molecules, Vol 25, Iss 21, p 5026 (2020)
The recently proved one-to-one structural equivalence between a conjugated hydrocarbon CnHm and the corresponding borane BnHm+n is applied here to hybrid systems, where each C=C double bond in the hydrocarbon is consecutively substituted by planar B(
Externí odkaz:
https://doaj.org/article/4e72b7fdfc664a9385b8bdb1c38e0393