Zobrazeno 1 - 10
of 364
pro vyhledávání: '"Koop, Lammertsma"'
Publikováno v:
IUCrData, Vol 9, Iss 11, p x241074 (2024)
The title compound, C14H8Cl2F3NO, was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes
Externí odkaz:
https://doaj.org/article/2aee819d4c82458ba4ed8d6dd67c3b55
Publikováno v:
IUCrData, Vol 9, Iss 9, p x240893 (2024)
The title compound, [Ru(C12H14NO2)2(C12H8N2)]PF6 crystallizes in the tetragonal Sohnke space group P41212. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central RuIII atom through N,O and N,N ato
Externí odkaz:
https://doaj.org/article/613efc7574ba4decb4270b7c8153a6c4
Publikováno v:
IUCrData, Vol 9, Iss 7, p x240720 (2024)
The title compound, [Ru(C12H14NO2)Cl(η6-C6H6)], exhibits a half-sandwich tripod stand structure and crystallizes in the orthorhombic space group P212121. The arene group is η6 π-coordinated to the Ru atom with a centroid-to-metal distance of 1.659
Externí odkaz:
https://doaj.org/article/38fa434c25df40fa8dedb129ca3569d0
Publikováno v:
IUCrData, Vol 8, Iss 11, p x230984 (2023)
The title compound, [RuCl2(C25H22P2)2] or [RuCl2(dppm)2] (dppm = bis(diphenylphosphanyl)methane, C25H22P2) crystallizes as two half-molecules (completed by inversion symmetry) in space group P\overline{1} (Z = 2), with the RuII atoms occupying invers
Externí odkaz:
https://doaj.org/article/d894314cc1e74ad28b317f1b53a9f6d6
Publikováno v:
IUCrData, Vol 8, Iss 5, p x230392 (2023)
The title compound, having the molecular formula [RuI(η6-C10H14)(C10H8N2)]PF6, crystallizes in the triclinic P\overline{1} (Z = 2) space group as a half-sandwich complex resembling a three-legged piano stool. Important geometrical parameters include
Externí odkaz:
https://doaj.org/article/d88dd980b32347d1af4a23efa6cb448e
Publikováno v:
ChemCatChem, 15(1):e202201031, 1-7. Wiley-VCH Verlag GmbH & CO. KGaA
Dhimba, G, Muller, A & Lammertsma, K 2023, ' A Computational Study of the MoO 2 (acac) 2 Catalyzed Epoxidation of Ethylene with Hydrogen Peroxide and t-Butyl Hydroperoxide ', ChemCatChem, vol. 15, no. 1, e202201031, pp. 1-7 . https://doi.org/10.1002/cctc.202201031
Dhimba, G, Muller, A & Lammertsma, K 2023, ' A Computational Study of the MoO 2 (acac) 2 Catalyzed Epoxidation of Ethylene with Hydrogen Peroxide and t-Butyl Hydroperoxide ', ChemCatChem, vol. 15, no. 1, e202201031, pp. 1-7 . https://doi.org/10.1002/cctc.202201031
The cis-MoO2(acac)2 catalyzed epoxidation of ethylene by H2O2 or tert-butyl hydroperoxide (TBHP) was studied by density functional theory at ωB97x–D using the 6-31G(d,p) and 6-311G(2d,p) basis sets and the PCM model to include the effect of aceton
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4ce0fe49fe365333c14fe584a377e78
https://research.vu.nl/en/publications/f7265b7d-0160-4232-93c5-bd8dae373c9f
https://research.vu.nl/en/publications/f7265b7d-0160-4232-93c5-bd8dae373c9f
Autor:
Andreas W. Ehlers, Flip Holtrop, J. Chris Slootweg, Martin Nieger, Eduard O. Bobylev, Koop Lammertsma, Mark K. Rong
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
Rong, M K, Holtrop, F, Bobylev, E O, Nieger, M, Ehlers, A W, Slootweg, J C & Lammertsma, K 2021, ' Atypical and Asymmetric 1,3-P,N Ligands : Synthesis, Coordination and Catalytic Performance of Cycloiminophosphanes ', Chemistry-A European Journal, vol. 27, no. 56, pp. 14007-14016 . https://doi.org/10.1002/chem.202101921
Chemistry-A European Journal, 27(56), 14007-14016. Wiley-VCH Verlag
Rong, M K, Holtrop, F, Bobylev, E O, Nieger, M, Ehlers, A W, Slootweg, J C & Lammertsma, K 2021, ' Atypical and Asymmetric 1,3-P,N Ligands : Synthesis, Coordination and Catalytic Performance of Cycloiminophosphanes ', Chemistry-A European Journal, vol. 27, no. 56, pp. 14007-14016 . https://doi.org/10.1002/chem.202101921
Chemistry-A European Journal, 27(56), 14007-14016. Wiley-VCH Verlag
Novel seven‐membered cyclic imine‐based 1,3‐P,N ligands were obtained by capturing a Beckmann nitrilium ion intermediate generated in situ from cyclohexanone with benzotriazole, and then displacing it by a secondary phosphane under triflic acid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caf990e2f5b89ff36a13a6f19abac6aa
https://doi.org/10.1002/chem.202101921
https://doi.org/10.1002/chem.202101921
Publikováno v:
Inorganic Chemistry, 61(38), 14918-14923. American Chemical Society
Dhimba, G, Muller, A & Lammertsma, K 2022, ' Racemization Pathway for MoO 2 (acac) 2 Favored over Ray-Dutt, Bailar, and Conte-Hippler Twists ', Inorganic Chemistry, vol. 61, no. 38, pp. 14918-14923 . https://doi.org/10.1021/acs.inorgchem.2c00824
Dhimba, G, Muller, A & Lammertsma, K 2022, ' Racemization Pathway for MoO 2 (acac) 2 Favored over Ray-Dutt, Bailar, and Conte-Hippler Twists ', Inorganic Chemistry, vol. 61, no. 38, pp. 14918-14923 . https://doi.org/10.1021/acs.inorgchem.2c00824
Chiral cis-MoO2(acac)2racemizes via four pathways that agree with and extend upon Muetterties' topological analysis for dynamic MX2(chel)2complexes. Textbook Ray-Dutt and Bailar twists are the least favored with barriers of 27.5 and 28.7 kcal/mol, re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e3ae0ec2f9c894abba9d6d2bb7cbbc0
https://research.vu.nl/en/publications/7b58a979-22cf-4a54-8b3d-127b5faf8516
https://research.vu.nl/en/publications/7b58a979-22cf-4a54-8b3d-127b5faf8516
Publikováno v:
Inorganic chemistry. 61(38)
Chiral
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::23086e02fc72f56d1de40676ab03b2c7
https://pubmed.ncbi.nlm.nih.gov/35980189
https://pubmed.ncbi.nlm.nih.gov/35980189
Autor:
Koop Lammertsma, Trevor A. Hamlin, Célia Fonseca Guerra, Andreas W. Ehlers, F. Matthias Bickelhaupt, Ayush K. Narsaria, Julian D. Ruijter
Publikováno v:
Journal of Computational Chemistry, 41(15), 1448-1455. John Wiley and Sons Inc.
Narsaria, A K, Ruijter, J D, Hamlin, T A, Ehlers, A W, Guerra, C F, Lammertsma, K & Bickelhaupt, F M 2020, ' Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides ', Journal of Computational Chemistry, vol. 41, no. 15, pp. 1448-1455 . https://doi.org/10.1002/jcc.26188
Journal of Computational Chemistry
Journal of Computational Chemistry, 41, 15, pp. 1448-1455
Journal of Computational Chemistry, 41, 1448-1455
Narsaria, A K, Ruijter, J D, Hamlin, T A, Ehlers, A W, Guerra, C F, Lammertsma, K & Bickelhaupt, F M 2020, ' Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides ', Journal of Computational Chemistry, vol. 41, no. 15, pp. 1448-1455 . https://doi.org/10.1002/jcc.26188
Journal of Computational Chemistry
Journal of Computational Chemistry, 41, 15, pp. 1448-1455
Journal of Computational Chemistry, 41, 1448-1455
We have evaluated the performance of various density functionals, covering generalized gradient approximation (GGA), global hybrid (GH) and range‐separated hybrid (RSH), using time dependent density functional theory (TDDFT) for computing vertical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7e93098301e0ce0543e18b748e497e3
https://doi.org/10.1002/jcc.26188
https://doi.org/10.1002/jcc.26188