FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2025118515> ?p ?o ?g. }

• W2025118515 endingPage "6077" @default.
• W2025118515 startingPage "6070" @default.
• W2025118515 abstract "The ground and first triplet excited-state potential energy surfaces of the [2 + 2]-cycloadditions of 2-cyclohexenone, methyl acrylate, and methyl crotonate to ethylene have been studied by means of CASSCF and DFT-B3LYP calculations. The attack of ethylene to the 3(π−π*) α,β-unsaturated carbonyl compound leads to the formation of a triplet 1,4-biradical intermediate that evolves to the ground-state potential energy surface. The outcome of the reaction is governed by the competition between the deactivation of the 3(π−π*) α,β-unsaturated carbonyl compound itself and its reaction with ethylene to form the triplet 1,4-biradical. For 2-cyclohexenone, the potential energy barrier corresponding to the formation of the biradical intermediate is lower than for the acyclic systems. On the other hand, the energy necessary to reach the crossing point between the 3(π−π*) and the ground-state potential energy surfaces is lower for the acyclic systems than for 2-cyclohexenone. For methyl acrylate and methyl crotonate, the decay of the 3(π−π*) state of the isolated molecule is therefore expected to be faster than the formation of the 1,4-biradical, so that the [2 + 2]-cycloaddition will not take place. However, for 2-cyclohexenone the formation of the triplet 1,4-biradical is favorable, and the process will lead to the formation of the corresponding cyclobutane derivative." @default.
• W2025118515 created "2016-06-24" @default.
• W2025118515 creator A5018847913 @default.
• W2025118515 creator A5034965615 @default.
• W2025118515 creator A5055458381 @default.
• W2025118515 creator A5070462042 @default.
• W2025118515 creator A5081789881 @default.
• W2025118515 date "2002-07-20" @default.
• W2025118515 modified "2023-10-03" @default.
• W2025118515 title "Theoretical Study of the Photochemical [2 + 2]-Cycloadditions of Cyclic and Acyclic α,β-Unsaturated Carbonyl Compounds to Ethylene" @default.
• W2025118515 cites W1964904362 @default.
• W2025118515 cites W1965080695 @default.
• W2025118515 cites W1971088646 @default.
• W2025118515 cites W1973401501 @default.
• W2025118515 cites W1982368957 @default.
• W2025118515 cites W1983293670 @default.
• W2025118515 cites W1993616758 @default.
• W2025118515 cites W1994956487 @default.
• W2025118515 cites W1995395712 @default.
• W2025118515 cites W2000467087 @default.
• W2025118515 cites W2006623933 @default.
• W2025118515 cites W2007567767 @default.
• W2025118515 cites W2008486190 @default.
• W2025118515 cites W2011978013 @default.
• W2025118515 cites W2015999476 @default.
• W2025118515 cites W2017233370 @default.
• W2025118515 cites W2017611369 @default.
• W2025118515 cites W2022145603 @default.
• W2025118515 cites W2023271753 @default.
• W2025118515 cites W2025199271 @default.
• W2025118515 cites W2029494119 @default.
• W2025118515 cites W2030517289 @default.
• W2025118515 cites W2031852875 @default.
• W2025118515 cites W2037414409 @default.
• W2025118515 cites W2040847300 @default.
• W2025118515 cites W2043440489 @default.
• W2025118515 cites W2044151658 @default.
• W2025118515 cites W2044936937 @default.
• W2025118515 cites W2046915436 @default.
• W2025118515 cites W2050272377 @default.
• W2025118515 cites W2055698358 @default.
• W2025118515 cites W2058365741 @default.
• W2025118515 cites W2058719927 @default.
• W2025118515 cites W2061570075 @default.
• W2025118515 cites W2063021907 @default.
• W2025118515 cites W2066516521 @default.
• W2025118515 cites W2071370094 @default.
• W2025118515 cites W2077436655 @default.
• W2025118515 cites W2079375920 @default.
• W2025118515 cites W2080542138 @default.
• W2025118515 cites W2081703521 @default.
• W2025118515 cites W2085597186 @default.
• W2025118515 cites W2085980299 @default.
• W2025118515 cites W2089919637 @default.
• W2025118515 cites W2091460855 @default.
• W2025118515 cites W2092936863 @default.
• W2025118515 cites W2093738023 @default.
• W2025118515 cites W2114253838 @default.
• W2025118515 cites W2115420255 @default.
• W2025118515 cites W2116686261 @default.
• W2025118515 cites W2129222755 @default.
• W2025118515 cites W2139553249 @default.
• W2025118515 cites W2143981217 @default.
• W2025118515 cites W2151655087 @default.
• W2025118515 cites W2155606950 @default.
• W2025118515 cites W2241881359 @default.
• W2025118515 cites W2312326568 @default.
• W2025118515 cites W2320717484 @default.
• W2025118515 cites W2324843555 @default.
• W2025118515 cites W2502960169 @default.
• W2025118515 cites W2949581590 @default.
• W2025118515 cites W2950179902 @default.
• W2025118515 cites W2950564048 @default.
• W2025118515 cites W2951045452 @default.
• W2025118515 cites W2951484643 @default.
• W2025118515 cites W2951651910 @default.
• W2025118515 cites W2952284362 @default.
• W2025118515 cites W3004681313 @default.
• W2025118515 cites W3005068858 @default.
• W2025118515 doi "https://doi.org/10.1021/jo026047f" @default.
• W2025118515 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12182644" @default.
• W2025118515 hasPublicationYear "2002" @default.
• W2025118515 type Work @default.
• W2025118515 sameAs 2025118515 @default.
• W2025118515 citedByCount "38" @default.
• W2025118515 countsByYear W20251185152012 @default.
• W2025118515 countsByYear W20251185152013 @default.
• W2025118515 countsByYear W20251185152014 @default.
• W2025118515 countsByYear W20251185152015 @default.
• W2025118515 countsByYear W20251185152016 @default.
• W2025118515 countsByYear W20251185152017 @default.
• W2025118515 countsByYear W20251185152018 @default.
• W2025118515 countsByYear W20251185152019 @default.
• W2025118515 countsByYear W20251185152020 @default.
• W2025118515 countsByYear W20251185152021 @default.
• W2025118515 countsByYear W20251185152022 @default.
• W2025118515 countsByYear W20251185152023 @default.
• W2025118515 crossrefType "journal-article" @default.

• next