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Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C–H···Ca Interactions

Autor: Simon Grabowsky, Rumpa Pal, Michal Wiecko, Stefan Mebs, Malte Hesse, Lorraine A. Malaspina, Peter Luger, Ming W. Shi, Dylan Jayatilaka, Yu-Sheng Chen, Jens Beckmann, Joanna Krzeszczakowska

Publikováno v: Inorganic Chemistry. 57:4906-4920

In the family of metallocenes, MgCp*2 (Cp* = pentamethylcyclopentadienyl) exhibits a regular linear sandwich structure, whereas CaCp*2 is bent in both the gas phase and solid state. Bending is typically observed for metal ions which possess a lone pa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b842c93d73b291204de312f08152ff81
https://doi.org/10.1021/acs.inorgchem.7b03079

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Approaching an experimental electron density model of the biologically active trans ‐epoxysuccinyl amide group—Substituent effects vs. crystal packing

Autor: Peter Luger, Peter R. Spackman, Simon Grabowsky, Birger Dittrich, Mark A. Spackman, Tanja Schirmeister, Ming W. Shi, Scott G. Stewart, Yu-Sheng Chen, Malte Hesse, Alexandre N. Sobolev

Publikováno v: Journal of Physical Organic Chemistry. 30

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small act

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9ec12f8954d5fff19df7fc41cc193477
https://doi.org/10.1002/poc.3683

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Reactivity Differences between α,β-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses

Autor: Tanja Schirmeister, Manuela Weber, Rainer Brehme, Simon Grabowsky, Matthias T. Grabowski, Dylan Jayatilaka, Peter Luger, Yu-Sheng Chen, Malte Hesse

Publikováno v: The Journal of Physical Chemistry A. 115:12715-12732

It is still a challenge to predict a compound's reactivity from its ground-state electronic nature although Bader-type topological analyses of the electron density (ED) and electron localizability indicator (ELI) give detailed and useful information

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a62d5cf5714c13b762d9e5fca088ecce
https://doi.org/10.1021/jp203677c

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Reactivity of the Dinuclear Arylstibonic Acid [2,6-Mes2C6H3Sb(O)(OH)2]2 toward H2SO4 and NaOH

Autor: Jens Beckmann, Malte Hesse

Publikováno v: Organometallics. 28:2345-2348

The syntheses are reported of the molecular arylantimony oxo compounds [(2,6-Mes2C6H3Sb)2(O)(OH)4SO4] (1) and [Na2(2,6-Mes2C6H3Sb)4O4(OH)10·2H2O] (2), which were obtained by the reaction of the din...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a27dae7b7e411ad9ee1f92b28352bcdd
https://doi.org/10.1021/om900030m

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Aryltellurenyl Cation [RTe(CR′ 2 )] + Stabilized by an N‐Heterocyclic Carbene

Autor: Stephan Heitz, Malte Hesse, Pamela Finke, Jens Beckmann

Publikováno v: European Journal of Inorganic Chemistry. 2008:1921-1925

The reaction of the (mixed-valent) aryltellurenyl halidesRTeTeCl2R (1), RTeTeBr2R (2) and RTeI (3, R = 2,6-Mes2C6H3) with 1,3,4,5-tetramethylimidazol-2-ylidene (CR′2) provides cationic aryltellurenyl carbene complexes of the type [RTe(CR′2)]+ A�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d587a67440f53810bf4533e56887ac06
https://doi.org/10.1002/ejic.200800038

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