Výsledky vyhledávání - "F M, Bickelhaupt"

C(spn)−X (n=1–3) Bond Activation by Palladium

Autor: Thomas Hansen, Xiaobo Sun, Marco Dalla Tiezza, Willem‐Jan Zeist, Jordi Poater, Trevor A. Hamlin, F. M. Bickelhaupt

Publikováno v: Chemistry : a European Journal, 28, 26, pp. 1-8
Chemistry: a European Journal, 28(26):e202103953. WILEY-V C H VERLAG GMBH
Chemistry : a European Journal, 28, 1-8
Chemistry-A European Journal, 28(26):e202103953, 1-7. Wiley-VCH Verlag
Hansen, T, Sun, X, Dalla Tiezza, M, van Zeist, W J, Poater, J, Hamlin, T A & Bickelhaupt, F M 2022, ' C(sp n )−X (n=1–3) Bond Activation by Palladium ', Chemistry-A European Journal, vol. 28, no. 26, e202103953, pp. 1-7 . https://doi.org/10.1002/chem.202103953

We have studied the palladium-mediated activation of C(spn)−X bonds (n = 1–3 and X = H, CH3, Cl) in archetypal model substrates H3C−CH2−X, H2C=CH−X and HC≡C−X by catalysts PdLn with Ln = no ligand, Cl−, and (PH3)2, using relativistic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91dff01f5cc558636fcabf8febb848ba
https://research.vu.nl/en/publications/60651a89-3b3c-4e08-88c3-5789688dbae8

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Akademický článek

Evidence for a chemical clock in oscillatory formation of UiO-66

Autor: M. G. Goesten, M. F. de Lange, A. I. Olivos-Suarez, A. V. Bavykina, P. Serra-Crespo, C. Krywka, F. M. Bickelhaupt, F. Kapteijn, Jorge Gascon

Publikováno v: Nature Communications, Vol 7, Iss 1, Pp 1-8 (2016)

Reactions with non-linear kinetics, such as chemical clocks, are reasonably common but only well understood in the liquid phase. Here, the authors report and rationalize a chemical clock reaction taking place in a solidifying metal-organic framework.

Externí odkaz: https://doaj.org/article/718ddaf4c195427e80ed39b3ddaaa8b8

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C(sp

Autor: Thomas, Hansen, Xiaobo, Sun, Marco, Dalla Tiezza, Willem-Jan, van Zeist, Jordi, Poater, Trevor A, Hamlin, F M, Bickelhaupt

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany). 28(26)

We have studied the palladium-mediated activation of C(sp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::4700ef0e4de796905543c0e877bc8553
https://pubmed.ncbi.nlm.nih.gov/34958486

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Model systems for initial stages in oxidative-addition reactions. Theoretical investigation of .eta.1 and .eta.2 coordination of difluorine and dihydrogen to tetrachloroplatinate(2-) and chromium pentacarbonyl

Autor: F. M. Bickelhaupt, E. J. Baerends, W. Ravenek

Publikováno v: Inorganic Chemistry. 29:350-354

We present the first theoretical study of η 1 coordination of X 2 to a d 8 Pt center, using a density-functional MO-LCAO method commonly referred to as the Hartree-Fock-Slater method. The purpose of this study is to understand why I 2 coordinates in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fda4c5f24d55b4a1c138f6e3d7b36833
https://doi.org/10.1021/ic00327a039

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Structure and bonding of transition metal-boryl compounds. Theoretical study of [(PH3)2(CO)ClOs-BR2] and [(PH3)2(CO)2ClOs-BR2] (BR2 = BH2, BF2, B(OH)2, B(OCH=CHO), Bcat)

Autor: K T, Giju, F M, Bickelhaupt, G, Frenking

Publikováno v: Inorganic chemistry. 39(21)

Quantum chemical DFT calculations using the B3LYP functionals have been carried out for the electronically unsaturated 16 VE five-coordinate osmium boryl-complexes [(PH3)2(CO)ClOs-BR2] and the 18 VE six-coordinate complexes [(PH3)2(CO)2ClOs-BR2] with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::766ebcdcec41b69bd4f41cadbe9afbaa
https://pubmed.ncbi.nlm.nih.gov/11196954

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Nature of the three-electron bond in H2S∴SH2+

Autor: S P De Visser, L. J. De Koning, Nico M. M. Nibbering, A Diefenbach, F M Bickelhaupt

Publikováno v: Bickelhaupt, F M, Diefenbach, A, De Visser, S P, De Koning, L J & Nibbering, N M M 1998, ' Nature of the three-electron bond in H 2 S∴SH 2 + ', Journal of Physical Chemistry A, vol. 102, no. 47, pp. 9549-9553 . https://doi.org/10.1021/jp9820830
Journal of Physical Chemistry A, 102(47), 9549-9553. American Chemical Society

We have investigated the model system H2S∴-SH2+, i.e., the sulfur-sulfur bound dimer radical cation of H2S, using both density functional theory (LDA, BP86, PW91) and traditional ab initio theory (up to CCSD-(T)). Our purpose is to better understan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11885c2682967ff7d1fb72712b7873b0
https://research.vu.nl/en/publications/0bfa6b00-cc3e-49f3-9d02-63d999d4ffa9

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Akademický článek

Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine.

Autor: C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, F. Wang

Publikováno v: Journal of Physical Chemistry A; Mar2006, Vol. 110 Issue 11, p4012-4020, 9p

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