Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Ryan Carlsen"'
Publikováno v:
Organometallics. 40:1454-1465
Metal-mediated σ-bond metathesis and σ-complex-assisted metathesis (σ-CAM) reactions represent a major class of alkane C–H activation reactions. Here, we present quasiclassical direct dynamics traj...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5fe3c4470e5a331c0cf010caee5078b
https://doi.org/10.1021/acs.organomet.1c00102
https://doi.org/10.1021/acs.organomet.1c00102
Publikováno v:
Organometallics. 39:1393-1403
Density functional theory (DFT) calculations are routinely used to determine organometallic reaction mechanisms. However, these calculations only represent an average structure and lack mechanistic...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c510c7be6b473b3b027ecef2ea94c525
https://doi.org/10.1021/acs.organomet.0c00108
https://doi.org/10.1021/acs.organomet.0c00108
Publikováno v:
Organometallics. 38:2280-2287
We used quasiclassical direct dynamics simulations to examine reaction pathways for protonation-induced reductive coupling of a pincer (PONOP)Rh–methyl hydride complex. These dynamics simulations revealed that the majority of trajectories (>90%) em
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7635bbe6dd8fbc51e683826ed9e00ce9
https://doi.org/10.1021/acs.organomet.8b00936
https://doi.org/10.1021/acs.organomet.8b00936
Publikováno v:
Faraday Discussions. 220:414-424
For the σ-bond metathesis reaction between methane and cationic Cp*(PMe3)IrIII(CH3), previous static DFT calculations revealed a two-step oxidative addition/reductive elimination mechanism with an intervening IrV-H intermediate. We recently reported
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89652e7d5bb5f4cf1957d6b605ca8755
https://doi.org/10.1039/c9fd00035f
https://doi.org/10.1039/c9fd00035f
Autor:
Daniel H. Ess, Cal Hargis, Spencer Yu, Benjamin O. Grant, Matthew S. Teynor, Ryan Carlsen, R. Spencer Hamilton, Steven M. Maley, Jesse Melville
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(21)
Quasiclassical trajectory analysis is now a standard tool to analyze non-minimum energy pathway motion of organic reactions. However, due to the large amount of information associated with trajectories, quantitative analysis of the dynamic origin of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38c71b2c19f5f9642e3f5d8c03c3a870
https://pubmed.ncbi.nlm.nih.gov/34018524
https://pubmed.ncbi.nlm.nih.gov/34018524
Publikováno v:
Dalton transactions (Cambridge, England : 2003). 49(23)
The transfer of a β-hydrogen from a metal-alkyl group to ethylene is a fundamental organometallic transformation. Previously proposed mechanisms for this transformation involve either a two-step β-hydrogen elimination and migratory insertion sequen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ed636d880f12b1cb20eb1ebda923858
https://pubmed.ncbi.nlm.nih.gov/32490456
https://pubmed.ncbi.nlm.nih.gov/32490456
Autor:
R. Spencer Hamilton, Jordan R. Jenkins, Matthew S. Teynor, Samuel L. Pugh, Ryan Carlsen, Nick Rollins, Daniel H. Ess, Benjamin O. Grant, Steven M. Maley
Publikováno v:
The journal of physical chemistry. A. 124(23)
Experimentally, the thermal gas-phase deazetization of 2,3-diazabicyclo[2.2.1]hept-2-ene (1) results in N2 loss and formation of bicyclo products 3 (exo) and 4 (endo) in a nonstatistical ratio with...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0caa5407cd8118a1739ec1e56dfb9268
https://pubmed.ncbi.nlm.nih.gov/32412755
https://pubmed.ncbi.nlm.nih.gov/32412755
The transfer of a -hydrogen from a metal-alkyl group to ethylene is a fundamentalorganometallic transformation. Previously proposed mechanisms for this transformation involve either atwo-step -hydrogen elimination and migratory insertion sequen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34c7161a24d53d5288c657af83c7abaa
https://doi.org/10.26434/chemrxiv.12156462.v1
https://doi.org/10.26434/chemrxiv.12156462.v1
Publikováno v:
Faraday discussions. 220
For the σ-bond metathesis reaction between methane and cationic Cp*(PMe3)IrIII(CH3), previous static DFT calculations revealed a two-step oxidative addition/reductive elimination mechanism with an intervening IrV-H intermediate. We recently reported
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::88b4f2a54db6d06b4834db1251e756c0
https://pubmed.ncbi.nlm.nih.gov/31524908
https://pubmed.ncbi.nlm.nih.gov/31524908
Publikováno v:
Journal of the American Chemical Society. 140(35)
Organometallic reaction mechanisms are assumed to be appropriately described by minimum energy pathways mapped out by density functional theory calculations. For the two-step oxidative addition/reductive elimination mechanism for C–H activation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b13fed3fae31d97a8acbe1f4dd267479
https://pubmed.ncbi.nlm.nih.gov/30066561
https://pubmed.ncbi.nlm.nih.gov/30066561