Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Sonia M. Horvat"'
Publikováno v:
International Journal of Chemical Kinetics. 44:51-58
Ab initio and density functional calculations predict that intramolecular homolytic substitution reactions of oxyacyl radicals at the selenium atom in ω-alkylseleno-substituted radicals proceed via mechanisms that do not involve hypervalent intermed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1423e2fbdc90229a86abf6c32ec6344a
https://doi.org/10.1002/kin.20604
https://doi.org/10.1002/kin.20604
Autor:
Carl H. Schiesser, Sonia M. Horvat
Publikováno v:
Organometallics. 28:3311-3318
Ab initio calculations using the 6-311G(d,p), cc-pVDZ, aug-cc-pVDZ, and (valence) double-ζ pseudopotential (DZP) basis sets, with (MP2, ROMP2, QCISD, CCSD(T)) and without (HF) the inclusion of electron correlation, and density functional (BHandHLYP)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc1c3135710a3a0e3890f13338dd4d59
https://doi.org/10.1021/om801016x
https://doi.org/10.1021/om801016x
Autor:
Sonia M. Horvat, Carl H. Schiesser
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :939-945
Ab initio molecular orbital calculations using a (valence) double-ζ pseudopotential basis set (DZP) with (MP2, QCISD) and without (SCF) the inclusion of electron correlation predict that the transition states (5, 7) involved in homolytic (1,2)-trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e7f8fbf3ebd15376c825aa626ab30fa
https://doi.org/10.1039/b100162k
https://doi.org/10.1039/b100162k
Publikováno v:
Organometallics. 19:1239-1246
Ab initio calculations using the 6-311G**, cc-pVDZ, aug-cc-pVDZ, and (valence) double-ζ pseudopotential (DZP) basis sets, with (MP2, QCISD, CCSD(T)) and without (UHF) the inclusion of electron corr...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df5f864191ad59c7d9214a8700d24d8d
https://doi.org/10.1021/om990886j
https://doi.org/10.1021/om990886j
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :2151-2154
The trimethylstannyl substituent raises the migratory aptitude of a primary β-carbon to be above that of a not otherwise activated secondary or tertiary carbon. This is apparent from the exclusive formation of the alkene acids 9–11 from Baeyer–V
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f46a3d8c24653e52f635d89c6156ea83
https://doi.org/10.1039/a804427i
https://doi.org/10.1039/a804427i
Publikováno v:
Organic letters. 15(14)
Generation of the 5-(2'-deoxyuridinyl)methyl radical (6) was reexamined. Trapping by 4-hydroxy-2,2,6,6-tetramethylpiperidin-1-oxyl confirms that 6 is generated. However, trapping by methoxyamine reveals that the respective carbocation (10) is also pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e75ada9d0c3c72fae00021ec982c9398
https://pubmed.ncbi.nlm.nih.gov/23822109
https://pubmed.ncbi.nlm.nih.gov/23822109
Autor:
Sara H. Kyne, Ching Yeh Lin, Carl H. Schiesser, Heather M. Aitken, Sonia M. Horvat, Michelle L. Coote
Publikováno v:
ChemInform. 43
There was a time when free radicals were scorned by organic chemists and when “practically every organic text book written” contained a statement that free radicals were “incapable of an independent existence”.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1acf276e714038fbb9a6799b0085c6e
https://doi.org/10.1002/chin.201230258
https://doi.org/10.1002/chin.201230258
Publikováno v:
Organicbiomolecular chemistry. 1(7)
Ab initio calculations using 6-311G**, cc-pVDZ, aug-cc-pVDZ, and a (valence) double-zeta pseudopotential (DZP) basis sets, with (MP2, QCISD, CCSD(T)) and without (UHF) the inclusion of electron correlation, and density functional (B3LYO) calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::956c69143129de91486162fa02cd7352
https://pubmed.ncbi.nlm.nih.gov/12926395
https://pubmed.ncbi.nlm.nih.gov/12926395
Publikováno v:
Chemical communications (Cambridge, England). (10)
Reaction of the optically active silanes, ((Ssi)-(-)-6), formed by treatment of racemic 2-methylenecycloheptanone oxide with LDA followed by (R)-(+)-chloromethyl(1-naphthyl)-phenylsilane, with tributyltin hydride under standard radical conditions aff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fac644b21dbca047aa488cf51b42b1f9
https://pubmed.ncbi.nlm.nih.gov/12778725
https://pubmed.ncbi.nlm.nih.gov/12778725
Autor:
Sonia M. Horvat, Carl H. Schiesser
Publikováno v:
New Journal of Chemistry. 38:2595
Homolytic substitution reactions of methoxycarbonyl radicals at the silicon, germanium, and tin atoms in various dialkylsilanes, dialkylgermanes and dialkylstannanes have been investigated using computational techniques. Ab initio and DFT calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20a05eea832d45b8d28862d45d7c8efb
https://doi.org/10.1039/c3nj01394d
https://doi.org/10.1039/c3nj01394d