Výsledky vyhledávání - "Matthew S. Teynor"

Relationship Between Energy Landscape Shape and Dynamics Trajectory Outcomes for Methane C–H Activation by Cationic Cp*(PMe3)Ir/Rh/Co(CH3)

Autor: Daniel H. Ess, Ryan Carlsen, Matthew S. Teynor

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

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Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination During Au- and Pd-Catalyzed Diol Cyclization

Autor: Daniel H. Ess, Matthew S. Teynor, Windsor Scott

Au and Pd complexes have emerged as highly effective π-bond cyclization catalysts to construct heterocycles. These cyclization reactions are generally proposed to proceed through multi-step addition-elimination mechanisms involving Au- or Pd-alkyl i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::345ac9e74b4bc156540873bb2c05b56c
https://doi.org/10.26434/chemrxiv.14700045.v1

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Machine learning classification of disrotatory IRC and conrotatory non-IRC trajectory motion for cyclopropyl radical ring opening

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

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Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Autor: Steven M. Maley, Cal Hargis, Reid Hamilton, Spencer Yu, Daniel H. Ess, Benjamin D. Grant, Matthew S. Teynor, Jesse Melville

Transition-state features from trajectories were used for supervised machine learning analysis of the cyclopropyl radical ring opening reaction. Quantitative and qualitative assessment of features controlling disrotatory IRC versus conrotatory non-IR

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dd9abecc0e368f467959ab258431b11
https://doi.org/10.26434/chemrxiv.13750414.v1

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Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene

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

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