Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Rebecca Sure"'
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 1620-1629 (2013)
The intramolecular radical addition to aniline derivatives was investigated by DFT calculations. The computational methods were benchmarked by comparing the calculated values of the rate constant for the 5-exo cyclization of the hexenyl radical with
Externí odkaz:
https://doaj.org/article/2e7d3ee373c345bc8cbab2d618be00d0
Publikováno v:
The Journal of Physical Chemistry A. 126:9333-9352
Isocyanates are highly relevant industrial intermediates for polyurethane production. In this work, we used quantum chemistry and transition state theory (TST) to investigate the gas-phase reaction of isocyanates with the OH radical, which is likely
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77a2f3d323c2bd7723102fd33c42e704
https://doi.org/10.1021/acs.jpca.2c06011
https://doi.org/10.1021/acs.jpca.2c06011
Publikováno v:
Journal of Computer-Aided Molecular Design. 35:473-492
A major part of chemical conversions is carried out in the fluid phase, where an accurate modeling of the involved reactions requires to also take into account solvation effects. Implicit solvation models often cover these effects with sufficient acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f1ed2ec4077b17b7f2600502675062f
https://doi.org/10.1007/s10822-020-00366-2
https://doi.org/10.1007/s10822-020-00366-2
Publikováno v:
The Journal of Organic Chemistry. 85:8553-8562
The acetate-initiated aliphatic isocyanate trimerization to isocyanurate was investigated by state-of-the-art analytical and computational methods. Although the common cyclotrimerization mechanism assumes the consecutive addition of three equivalents
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7507755965a3112bc3819fb38cfb8de
https://doi.org/10.1021/acs.joc.0c00944
https://doi.org/10.1021/acs.joc.0c00944
Autor:
Rebecca Sure, Philipp R. Matthes, Jens R. Sorg, Stefan Grimme, Johanna Heine, Klaus Müller-Buschbaum, Tobias Wehner
Publikováno v:
Dalton Transactions. 47:7669-7681
Coordination polymers (CPs) with bismuth(III) as a connectivity centre have been prepared from BiX3 (X = Cl–I) and 4,4′-bipyridine (bipy) in order to implement Bi-based luminescence. The products were obtained via different synthetic routes such
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c406e31e8703e90ee925ed3e205068e3
https://doi.org/10.1039/c8dt00642c
https://doi.org/10.1039/c8dt00642c
Publikováno v:
Chemistry - A European Journal. 23:5687-5691
A supramolecular arrangement comprising a bridged triarylphoshine oxide and an aryl iodide is reported, featuring the shortest ever reported P=O⋅⋅⋅I halogen bond of 2.683(5) Å in the solid state. X-ray crystallographic analysis together with m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78fb8f635ae6c8bafac4570136b9580e
https://doi.org/10.1002/chem.201701234
https://doi.org/10.1002/chem.201701234
Publikováno v:
Physical Chemistry Chemical Physics. 19:14296-14305
We investigate all 1812 isomers of the fullerene C60 consistently with high-accuracy quantum chemistry methods. The isomers are optimized at the PBE-D3/def2-TZVP level of theory and their relative energies are obtained at the affordable and accurate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::420a35eca471391683826d51e2cceadd
https://doi.org/10.1039/c7cp00735c
https://doi.org/10.1039/c7cp00735c
Autor:
Mirko Bauer, Robert A. Flowers, Dina Schwarz G. Henriques, Stefan Grimme, Elena Rojo-Wiechel, Katharina Zimmer, Olav Schiemann, Andreas J. Meyer, Rebecca Sure, Sven Klare, Andreas Gansäuer
Publikováno v:
Angewandte Chemie. 128:7801-7805
Die einfache Erzeugung von Titanocen(III)-Hydriden ermoglicht Epoxid-Hydrosilylierungen mit geringen Katalysatormengen, hohen Ausbeuten und Selektivitaten in der Radikalreduktion. Die Untersuchung des Mechanismus mittels kinetischer, EPR-spektroskopi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19efcfc0d5644efb09ee5ec940c2b7e0
https://doi.org/10.1002/ange.201601242
https://doi.org/10.1002/ange.201601242
Autor:
Jens R, Sorg, Tobias, Wehner, Philipp R, Matthes, Rebecca, Sure, Stefan, Grimme, Johanna, Heine, Klaus, Müller-Buschbaum
Publikováno v:
Dalton transactions (Cambridge, England : 2003). 47(23)
Coordination polymers (CPs) with bismuth(iii) as a connectivity centre have been prepared from BiX3 (X = Cl-I) and 4,4'-bipyridine (bipy) in order to implement Bi-based luminescence. The products were obtained via different synthetic routes such as s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8bcbb110c41acf63b45fe9e897c6ae9c
https://pubmed.ncbi.nlm.nih.gov/29766175
https://pubmed.ncbi.nlm.nih.gov/29766175
Autor:
Jian Yin, Michael K. Gilson, Werner M. Nau, Rebecca Sure, Khaleel I. Assaf, Stefan Grimme, Zheng-Wang Qu, Mara Florea, Niel M. Henriksen, Jens Antony, Dieter Klapstein, Andreas Hansen
Publikováno v:
The journal of physical chemistry. B. 121(49)
The host-guest complexation of hydrocarbons (22 guest molecules) with cucurbit[7]uril (CB7) was investigated in aqueous solution. Association constants were determined by using the indicator displacement strategy, which allows binding constant determ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bee31f6900a92b0be08a24dbc22d6437
https://pubmed.ncbi.nlm.nih.gov/29470074
https://pubmed.ncbi.nlm.nih.gov/29470074