Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Lorraine A, Malaspina"'
Autor:
Sylwia Pawlędzio, Maura Malinska, Magdalena Woińska, Jakub Wojciechowski, Lorraine Andrade Malaspina, Florian Kleemiss, Simon Grabowsky, Krzysztof Woźniak
Publikováno v:
IUCrJ, Vol 8, Iss 4, Pp 608-620 (2021)
The main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistic
Externí odkaz:
https://doaj.org/article/d5687c3b5260403f9aa1acd7d5f8926e
Autor:
Felix Feige, Lorraine A. Malaspina, Florian Kleemiss, Julius F. Kögel, Sergey Ketkov, Emanuel Hupf, Simon Grabowsky, Jens Beckmann
Publikováno v:
Dalton Transactions. 52:5918-5925
The Si–H bond in {(F3C)3CO}3SiH is exceptionally strong and short; yet the acidity is comparable to common organic acids. This apparent contradiction will be discussed with the aid of contemporary DFT methods.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::848f66c0107c12f3b0a96cb983993bb7
https://doi.org/10.1039/d3dt00299c
https://doi.org/10.1039/d3dt00299c
Autor:
Daniel Duvinage, Pim Puylaert, Erna K. Wieduwilt, Lorraine A. Malaspina, Alison J. Edwards, Enno Lork, Stefan Mebs, Emanuel Hupf, Simon Grabowsky, Jens Beckmann
Publikováno v:
Inorganic Chemistry. 61:8406-8418
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::172e6fba13b73a462c60d65b345db250
https://doi.org/10.1021/acs.inorgchem.1c03266
https://doi.org/10.1021/acs.inorgchem.1c03266
Publikováno v:
European Journal of Inorganic Chemistry. 26
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86d787e0dce0b876d1f5fe85a9688207
https://doi.org/10.1002/ejic.202200482
https://doi.org/10.1002/ejic.202200482
Autor:
Eiji Nishibori, Alessandro Genoni, Simon Grabowsky, Dylan Jayatilaka, Lorraine A. Malaspina, Michael J. Turner, Kunihisa Sugimoto
Publikováno v:
Journal of Applied Crystallography
Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2021). The advanced treatment of hydrogen bonding in quantum crystallography. Journal of applied crystallography, 54(3), pp. 718-729. Wiley 10.1107/S1600576721001126
Journal of Applied Crystallography, International Union of Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721001126⟩
Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2021). The advanced treatment of hydrogen bonding in quantum crystallography. Journal of applied crystallography, 54(3), pp. 718-729. Wiley 10.1107/S1600576721001126
Journal of Applied Crystallography, International Union of Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721001126⟩
Hydrogen-bonding parameters are modelled with different methods of quantum crystallography. The underlying model assumptions are analysed and related to the refinement results.
Although hydrogen bonding is one of the most important motifs in che
Although hydrogen bonding is one of the most important motifs in che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9bcd31259c8dd08137ca860d679a5aa
https://tsukuba.repo.nii.ac.jp/records/2004629
https://tsukuba.repo.nii.ac.jp/records/2004629
Publikováno v:
Angewandte Chemie. 134
Advancing the understanding of lithum nickelate complexes, here we report a family of homoleptic organonickelate complexes obtained by reacting Ni(COD)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7921e3920e0cfcb30e35bb81226c513
https://doi.org/10.1002/ange.202209797
https://doi.org/10.1002/ange.202209797
Autor:
Rosie J, Somerville, Andryj M, Borys, Marina, Perez-Jimenez, Ainara, Nova, David, Balcells, Lorraine A, Malaspina, Simon, Grabowsky, Ernesto, Carmona, Eva, Hevia, Jesús, Campos
Publikováno v:
Chemical science. 13(18)
More than four decades ago, a complex identified as the planar homoleptic lithium nickelate "Li
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4685f83a074838ac6c622ebb975a9ee8
https://pubmed.ncbi.nlm.nih.gov/35655554
https://pubmed.ncbi.nlm.nih.gov/35655554
Autor:
Heiko Bamberger, Emil Damgaard-Møller, Jake McGuire, Haralampos N. Miras, Simon Grabowsky, Stephen Sproules, Lennard Krause, Lorraine A. Malaspina, Helene Lassen, Jacob Overgaard
Publikováno v:
Damgaard-Møller, E, Krause, L, Lassen, H, Malaspina, L A, Grabowsky, S, Bamberger, H, McGuire, J, Miras, H N, Sproules, S & Overgaard, J 2020, ' Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound : A Charge Density and Correlated Ab Initio Electronic Structure Study ', Inorganic Chemistry, vol. 59, no. 18, pp. 13190-13200 . https://doi.org/10.1021/acs.inorgchem.0c01489
Understanding magnetic anisotropy and specifically how to tailor it is crucial in the search for high-temperature single-ion magnets. Herein, we investigate the magnetic anisotropy in a six-coordinated cobalt(II) compound that has a complex geometry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcd0406f9fd4babfcf1ed9d6e08f4f48
https://doi.org/10.1021/acs.inorgchem.0c01489
https://doi.org/10.1021/acs.inorgchem.0c01489
Publikováno v:
Olaru, Marian; Duvinage, Daniel; Naß, Yannik; Malaspina, Lorraine A.; Mebs, Stefan; Beckmann, Jens (2020). Intramolekulare Reaktionen transienter Phosphenium- und Arsenium-Ionen führen zur Bildung isolierbarer 9-Phospha- und 9-Arsena-Fluorenium-Ionen. Angewandte Chemie, 132(34), pp. 14520-14524. Wiley 10.1002/ange.202006728
Transiente, aus Bis(m-terphenyl)fluorpniktogenendurch Fluorid-Abstraktion gebildete Phosphenium- und Ar-senium-Ionen vollzogen einen intramolekularen elektrophilenAngriff, gefolgt von einer Methylgruppenwanderung und bil-deten isolierbare 9-Phospha-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::daf6bd85d9e9fface38071cac7418d51
https://doi.org/10.1002/ange.202006728
https://doi.org/10.1002/ange.202006728
Autor:
Lorraine A. Malaspina, Kunihisa Sugimoto, Jason R. Price, Michael J. Turner, Alison J. Edwards, Hans Beat Bürgi, Anna A. Hoser, Eiji Nishibori, Magdalena Woińska, Simon Grabowsky, Dylan Jayatilaka
Publikováno v:
CrystEngComm. 22:4778-4789
Resonance-assisted hydrogen bonds (RAHBs) are exploited in chemical synthesis or serve as models for biologically relevant proton-transfer reactions [K. T. Mahmudov and A. J. L. Pombeiro, Chem. – Eur. J., 2016, 22, 16356–16398]. Their properties
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1199621bdf708bf8c272e05021effc90
https://doi.org/10.1039/d0ce00378f
https://doi.org/10.1039/d0ce00378f