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Showing results for pyracyclene
Your search for Pivacyclene retrieved no results
Hydrogen atom mediated Stone-Wales rearrangement of pyracyclene: a model for annealing in fullerene formation.
Nimlos MR, Filley J, McKinnon JT. Nimlos MR, et al. J Phys Chem A. 2005 Nov 3;109(43):9896-903. doi: 10.1021/jp053441j. J Phys Chem A. 2005. PMID: 16833306
We have investigated the Stone-Wales (SW) rearrangement of pyracyclene (C(14)H(12)) using quantum mechanical molecular modeling. ...We have calculated the barriers for the SW rearrangement in pyracyclene using density functional theory B3LYP/6-31G(d) and B3LYP/6-311 …
We have investigated the Stone-Wales (SW) rearrangement of pyracyclene (C(14)H(12)) using quantum mechanical molecular modeling. ...W …
Azaacenes Bearing Five-Membered Rings.
Ganschow M, Koser S, Hodecker M, Rominger F, Freudenberg J, Dreuw A, Bunz UHF. Ganschow M, et al. Chemistry. 2018 Sep 12;24(51):13667-13675. doi: 10.1002/chem.201802900. Epub 2018 Aug 10. Chemistry. 2018. PMID: 29947438
We report the synthesis of processible (dihydro)pyracyclene- and acenaphthylene-substituted azaacenes using condensation reactions in solution. ...
We report the synthesis of processible (dihydro)pyracyclene- and acenaphthylene-substituted azaacenes using condensation reactions in …
Stone-Wales rearrangements in polycyclic aromatic hydrocarbons: a computational study.
Brayfindley E, Irace EE, Castro C, Karney WL. Brayfindley E, et al. J Org Chem. 2015 Apr 17;80(8):3825-31. doi: 10.1021/acs.joc.5b00066. Epub 2015 Apr 6. J Org Chem. 2015. PMID: 25843555
At the BD(T)/cc-pVDZ//(U)M06-2X/cc-pVDZ level of theory, free energies of activation (at 1000 C) range from ca. 70 kcal/mol for the model system pentafulvalene naphthalene (1 2) to >110 kcal/mol for the degenerate SWR of pyracyclene (3). Systems studied that do not cont …
At the BD(T)/cc-pVDZ//(U)M06-2X/cc-pVDZ level of theory, free energies of activation (at 1000 C) range from ca. 70 kcal/mol for the model sy …
A multiscale ONIOM study of the buckminsterfullerene (C60) Diels-Alder reaction: from model design to reaction path analysis.
Isamura BK, Lobb KA. Isamura BK, et al. J Mol Model. 2022 Sep 22;28(10):327. doi: 10.1007/s00894-022-05319-0. J Mol Model. 2022. PMID: 36138156
Our computations suggest that the ONIOM2(M06-2X/6-31G(d): SVWN/STO-3G) model, enclosing both the diene and the pyracyclene fragment of C60 in the higher-layer, provides a reasonable trade-off between accuracy and computational cost as it comes to predicting reaction energe …
Our computations suggest that the ONIOM2(M06-2X/6-31G(d): SVWN/STO-3G) model, enclosing both the diene and the pyracyclene fragment o …
Stone-Wales Rearrangements in Hydrocarbons: From Planar to Bowl-Shaped Substrates.
Irace EE, Brayfindley E, Vinnacombe GA, Castro C, Karney WL. Irace EE, et al. J Org Chem. 2015 Dec 4;80(23):11718-25. doi: 10.1021/acs.joc.5b01274. Epub 2015 Aug 31. J Org Chem. 2015. PMID: 26301994
Carbene, cyclobutyl, and potential diradical mechanisms were studied computationally for Stone-Wales rearrangements in several derivatives of as-indacene and pyracyclene, including cyclopent[hi]acephenanthrylene, dicyclopenta[cd,fg]pyrene, corannulene, diindeno[1,2,3,4-def …
Carbene, cyclobutyl, and potential diradical mechanisms were studied computationally for Stone-Wales rearrangements in several derivatives o …