Zobrazeno 1 - 10
of 107
pro vyhledávání: '"M. Merced Montero‐Campillo"'
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:
Sci, Vol 4, Iss 1, p 7 (2022)
The stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites. As beryllium bonds have been shown to strongly cooperate with h
Externí odkaz:
https://doaj.org/article/eaca10c933fa4be8a234df8ca8a78250
Publikováno v:
Computation, Vol 10, Iss 2, p 14 (2022)
The UV–visible spectra of a series of subphthalocyanines (SubPcs) characterized by three different axial substituents (An) in combination with H, F, NO2, SO2H and SO2CH3 peripheral substituents (Ri) were predicted and analyzed by means of time-depe
Externí odkaz:
https://doaj.org/article/f2d5a75a5e024e92b2b985b493edd583
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
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
Reactivity of Cytosine with Alkylmercury Ions in the Gas Phase: the Critical Role of the Alkyl Chain
Autor:
Jean‐Yves Salpin, Violette Haldys, Jean‐Claude Guillemin, Otilia Mó, Manuel Yáñez, M. Merced Montero‐Campillo
Publikováno v:
Israel Journal of Chemistry
Israel Journal of Chemistry, In press, ⟨10.1002/ijch.202300014⟩
Israel Journal of Chemistry, In press, ⟨10.1002/ijch.202300014⟩
The gas-phase reactivity towards cytosine (C) of alkylmercury cations CnH2n+1Hg+, and more particularly CH3Hg+, C2H5Hg+, n-C4H9Hg+ and t-C4H9Hg+, has been studied for the first time by combining tandem mass spectrometry, infrared multiple photon diss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdba0a04a70fd32e6e3cac0a9cce41eb
https://doi.org/10.1002/ijch.202300014
https://doi.org/10.1002/ijch.202300014
Publikováno v:
Molecular Physics.
The structures, bonding and stability of (MF2)m:(M´F3)n (M = Be, Mg; M´ = B, Al; m = 0,1,2; n = 0,1,2) clusters were obtained at the B3LYP/aug-cc-pVTZ level of theory. To understand trends across this set of closely related atoms, an analysis of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71733c165cf7689e02e1b8072fe9d04b
https://doi.org/10.1080/00268976.2022.2086935
https://doi.org/10.1080/00268976.2022.2086935
Publikováno v:
The Journal of Physical Chemistry A. 124:7080-7087
Considering that a molecular-level understanding of the azeotropic ethanol-water system can contribute to the search of new methodologies and/or modifications of industrial separation methods, this study tries to provide some clues to understand why
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85c0c9388e2a2af6992c697b40b30091
https://doi.org/10.1021/acs.jpca.0c05362
https://doi.org/10.1021/acs.jpca.0c05362
Autor:
Otilia Mó, Ibon Alkorta, José Elguero, Janet E. Del Bene, M. Merced Montero-Campillo, Manuel Yáñez
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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Pnicogen bonds, which are weak noncovalent interactions (NCIs), can be significantly modified by the presence of beryllium bonds, one of the strongest NCIs known. We demonstrate the importance of this influence by studying ternary complexes in which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6618adfd0d2ce310e4c58929724f6047
https://doi.org/10.1021/acs.jpca.0c03689
https://doi.org/10.1021/acs.jpca.0c03689