FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2898084635> ?p ?o ?g. }

• W2898084635 endingPage "9064" @default.
• W2898084635 startingPage "9054" @default.
• W2898084635 abstract "In this work, we use high-level ab initio procedures to show that the high-energy isomers of C7H2 with a planar tetracoordinate carbon (ptC) atom serve as reactive intermediate leading to the formation of an experimentally known ring–chain carbene, 1-(buta-1,3-diynyl)cyclopropenylidene (2). Among the experimentally known isomers of C7H2, the latter is the only low-lying ring–chain carbene identified by Fourier-transform microwave spectroscopy. Here we investigate the ring-opening pathways of C–C single bonds connected to the ptC atom in three different C7H2 isomers using coupled-cluster and density functional theory methods. These three isomers [ptC1 (C2v; X̃1A1), ptC2 (Cs; X̃1A′), and ptC3 (Cs; X̃1A′)] are found to be local minima on the C7H2 potential-energy surface at both CCSD(T)/cc-pVTZ and B3LYP/6-311+G(d,p) levels of theory. The transition states and minimum-energy pathways connecting the reactants (ptC isomers) and the products have been found via intrinsic reaction coordinate calculations at the B3LYP/6-311+G(d,p) level of theory. The high-energy ptC isomers (ptC2 and ptC3) lead to the formation of 2, while the low-energy ptC isomer, ptC1, rearranges to a bicyclic carbene, bicyclo[4.1.0]hepta-4,6-diene-2-yne-7-ylidene (6). In the latter, we note that both the reactant and the product are yet to be identified in the laboratory. Relative energies, activation energies, reaction energies, and nucleus independent chemical shift values have been calculated to access the thermodynamic and kinetic stabilities and the aromatic nature of these peculiar molecules. Rotational and centrifugal distortion constants have also been estimated for all ptC isomers, which may assist the efforts of microwave spectroscopists." @default.
• W2898084635 created "2018-11-02" @default.
• W2898084635 creator A5002969786 @default.
• W2898084635 creator A5015766644 @default.
• W2898084635 creator A5062367420 @default.
• W2898084635 date "2018-10-26" @default.
• W2898084635 modified "2023-10-01" @default.
• W2898084635 title "From High-Energy C₇H₂ Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene" @default.
• W2898084635 cites W1507572444 @default.
• W2898084635 cites W1570497558 @default.
• W2898084635 cites W1594632930 @default.
• W2898084635 cites W1609862140 @default.
• W2898084635 cites W1669798111 @default.
• W2898084635 cites W1964281997 @default.
• W2898084635 cites W1965149821 @default.
• W2898084635 cites W1967735794 @default.
• W2898084635 cites W1968014268 @default.
• W2898084635 cites W1971275758 @default.
• W2898084635 cites W1975080175 @default.
• W2898084635 cites W1975523411 @default.
• W2898084635 cites W1979370724 @default.
• W2898084635 cites W1982109444 @default.
• W2898084635 cites W1982351469 @default.
• W2898084635 cites W1986948564 @default.
• W2898084635 cites W1992173555 @default.
• W2898084635 cites W1998047340 @default.
• W2898084635 cites W1999944774 @default.
• W2898084635 cites W2001208994 @default.
• W2898084635 cites W2001781331 @default.
• W2898084635 cites W2002156165 @default.
• W2898084635 cites W2003024186 @default.
• W2898084635 cites W2005949396 @default.
• W2898084635 cites W2007379632 @default.
• W2898084635 cites W2008319234 @default.
• W2898084635 cites W2012458244 @default.
• W2898084635 cites W2021577423 @default.
• W2898084635 cites W2022657257 @default.
• W2898084635 cites W2023271753 @default.
• W2898084635 cites W2024335519 @default.
• W2898084635 cites W2026090322 @default.
• W2898084635 cites W2026858719 @default.
• W2898084635 cites W2027654629 @default.
• W2898084635 cites W2032780724 @default.
• W2898084635 cites W2035835865 @default.
• W2898084635 cites W2037267711 @default.
• W2898084635 cites W2037365376 @default.
• W2898084635 cites W2038451118 @default.
• W2898084635 cites W2038995018 @default.
• W2898084635 cites W2043428193 @default.
• W2898084635 cites W2044940178 @default.
• W2898084635 cites W2045210181 @default.
• W2898084635 cites W2049221818 @default.
• W2898084635 cites W2050615737 @default.
• W2898084635 cites W2050858126 @default.
• W2898084635 cites W2053248916 @default.
• W2898084635 cites W2053540301 @default.
• W2898084635 cites W2053916228 @default.
• W2898084635 cites W2056361814 @default.
• W2898084635 cites W2061851542 @default.
• W2898084635 cites W2065919066 @default.
• W2898084635 cites W2068286606 @default.
• W2898084635 cites W2068530306 @default.
• W2898084635 cites W2068822830 @default.
• W2898084635 cites W2069006374 @default.
• W2898084635 cites W2069594919 @default.
• W2898084635 cites W2070005238 @default.
• W2898084635 cites W2070529005 @default.
• W2898084635 cites W2071231864 @default.
• W2898084635 cites W2071672841 @default.
• W2898084635 cites W2072753923 @default.
• W2898084635 cites W2072953984 @default.
• W2898084635 cites W2083428045 @default.
• W2898084635 cites W2086957099 @default.
• W2898084635 cites W2087455097 @default.
• W2898084635 cites W2091111832 @default.
• W2898084635 cites W2091878468 @default.
• W2898084635 cites W2092930273 @default.
• W2898084635 cites W2094075670 @default.
• W2898084635 cites W2094634340 @default.
• W2898084635 cites W2094901257 @default.
• W2898084635 cites W2095096888 @default.
• W2898084635 cites W2096072460 @default.
• W2898084635 cites W2136527880 @default.
• W2898084635 cites W2137461475 @default.
• W2898084635 cites W2142246857 @default.
• W2898084635 cites W2144123965 @default.
• W2898084635 cites W2146937187 @default.
• W2898084635 cites W2157618446 @default.
• W2898084635 cites W2164318957 @default.
• W2898084635 cites W2164805097 @default.
• W2898084635 cites W2171313306 @default.
• W2898084635 cites W2276442368 @default.
• W2898084635 cites W2285001074 @default.
• W2898084635 cites W2312800955 @default.
• W2898084635 cites W2315655432 @default.
• W2898084635 cites W2334771344 @default.
• W2898084635 cites W2345330270 @default.
• W2898084635 cites W2363051686 @default.

• next