FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023710405> ?p ?o ?g. }

• W2023710405 endingPage "706" @default.
• W2023710405 startingPage "691" @default.
• W2023710405 abstract "Accurate data for the adiabatic electron affinities of the radicals C2n H·, the CH bond dissociation energies and the gas phase acidities of the polyacetylenes C2n H2 for n = 1–3 have been obtained using the complete active space SCF approach to optimize the geometries and coupled cluster, and for some cases multi-reference configuration interaction and averaged coupled pair functional methods to refine the energies in connection with the polarized basis sets due to Sadlej and the generally contracted atomic natural orbitals basis sets, respectively. Harmonic frequencies have been computed for all species using a density functional theory/Hartree-Fock hybrid approach employing the Becke3LYP functional and the 6-311G** basis set. Our final theoretical predictions for the electron affinities are 2·96 ± 0·04, 3·46 ± 0·07 and 3·69 ± 0·07 eV for C2H·, C4H· and C6H·, respectively. For the CH binding energies and gas phase acidities we predict D 0 = 131·7 ± 1·2, 130·2 ± 2·0, and 127·5 ± 2·0 kcal mol-1 and ΔG acid,298 = 369·5 ± 2·1, 356·3 ± 3·6 and 348·7 ± 3·6 kcal mol-1 for C2H2, C4H2 and C6H2, respectively. Where available, these data compare very well with experimental results. In addition, the question of the ground state of the C4H· radical has been settled. It is of 2Π symmetry, with the 2Σ+ state lying only some 3 kcal mol-1 higher in energy. Hence there is no ‘alternation rule’ for the ground state of the species C n H· as all of them except C2H· assume a 2Π ground state." @default.
• W2023710405 created "2016-06-24" @default.
• W2023710405 creator A5050918727 @default.
• W2023710405 creator A5076897974 @default.
• W2023710405 date "1995-03-01" @default.
• W2023710405 modified "2023-10-03" @default.
• W2023710405 title "Quantum chemical predictions of the electron affinities of carbon-hydrogen clusters C_2<i>n</i>H^·, the CH binding energies and the gas phase acidities of polyacetylenes C_2<i>n</i>H₂for<i>n</i>= 1–3" @default.
• W2023710405 cites W1976427987 @default.
• W2023710405 cites W1976828279 @default.
• W2023710405 cites W1983026404 @default.
• W2023710405 cites W1983048234 @default.
• W2023710405 cites W1987547360 @default.
• W2023710405 cites W1990084187 @default.
• W2023710405 cites W1992235100 @default.
• W2023710405 cites W1993077801 @default.
• W2023710405 cites W2005453204 @default.
• W2023710405 cites W2019750468 @default.
• W2023710405 cites W2021823716 @default.
• W2023710405 cites W2030901650 @default.
• W2023710405 cites W2031324175 @default.
• W2023710405 cites W2036714140 @default.
• W2023710405 cites W2039286401 @default.
• W2023710405 cites W2047067238 @default.
• W2023710405 cites W2054124978 @default.
• W2023710405 cites W2060027378 @default.
• W2023710405 cites W2061303174 @default.
• W2023710405 cites W2069665877 @default.
• W2023710405 cites W2074778154 @default.
• W2023710405 cites W2076765200 @default.
• W2023710405 cites W2090776158 @default.
• W2023710405 cites W2095450245 @default.
• W2023710405 cites W2121805062 @default.
• W2023710405 cites W2130499219 @default.
• W2023710405 cites W2143981217 @default.
• W2023710405 cites W2148941593 @default.
• W2023710405 cites W2156354801 @default.
• W2023710405 cites W2166569700 @default.
• W2023710405 cites W2949683832 @default.
• W2023710405 cites W2951505132 @default.
• W2023710405 cites W3006789192 @default.
• W2023710405 cites W4233803082 @default.
• W2023710405 cites W4245111437 @default.
• W2023710405 cites W4251375550 @default.
• W2023710405 doi "https://doi.org/10.1080/00268979500100471" @default.
• W2023710405 hasPublicationYear "1995" @default.
• W2023710405 type Work @default.
• W2023710405 sameAs 2023710405 @default.
• W2023710405 citedByCount "18" @default.
• W2023710405 countsByYear W20237104052016 @default.
• W2023710405 crossrefType "journal-article" @default.
• W2023710405 hasAuthorship W2023710405A5050918727 @default.
• W2023710405 hasAuthorship W2023710405A5076897974 @default.
• W2023710405 hasConcept C102931765 @default.
• W2023710405 hasConcept C121332964 @default.
• W2023710405 hasConcept C145148216 @default.
• W2023710405 hasConcept C147120987 @default.
• W2023710405 hasConcept C147368240 @default.
• W2023710405 hasConcept C147597530 @default.
• W2023710405 hasConcept C147789679 @default.
• W2023710405 hasConcept C152365726 @default.
• W2023710405 hasConcept C178790620 @default.
• W2023710405 hasConcept C184779094 @default.
• W2023710405 hasConcept C185592680 @default.
• W2023710405 hasConcept C189394030 @default.
• W2023710405 hasConcept C19637589 @default.
• W2023710405 hasConcept C2780283098 @default.
• W2023710405 hasConcept C2781238429 @default.
• W2023710405 hasConcept C30095370 @default.
• W2023710405 hasConcept C32909587 @default.
• W2023710405 hasConcept C53323650 @default.
• W2023710405 hasConcept C62396407 @default.
• W2023710405 hasConcept C62520636 @default.
• W2023710405 hasConcept C65956243 @default.
• W2023710405 hasConcept C69523127 @default.
• W2023710405 hasConcept C71240020 @default.
• W2023710405 hasConcept C93282013 @default.
• W2023710405 hasConceptScore W2023710405C102931765 @default.
• W2023710405 hasConceptScore W2023710405C121332964 @default.
• W2023710405 hasConceptScore W2023710405C145148216 @default.
• W2023710405 hasConceptScore W2023710405C147120987 @default.
• W2023710405 hasConceptScore W2023710405C147368240 @default.
• W2023710405 hasConceptScore W2023710405C147597530 @default.
• W2023710405 hasConceptScore W2023710405C147789679 @default.
• W2023710405 hasConceptScore W2023710405C152365726 @default.
• W2023710405 hasConceptScore W2023710405C178790620 @default.
• W2023710405 hasConceptScore W2023710405C184779094 @default.
• W2023710405 hasConceptScore W2023710405C185592680 @default.
• W2023710405 hasConceptScore W2023710405C189394030 @default.
• W2023710405 hasConceptScore W2023710405C19637589 @default.
• W2023710405 hasConceptScore W2023710405C2780283098 @default.
• W2023710405 hasConceptScore W2023710405C2781238429 @default.
• W2023710405 hasConceptScore W2023710405C30095370 @default.
• W2023710405 hasConceptScore W2023710405C32909587 @default.
• W2023710405 hasConceptScore W2023710405C53323650 @default.
• W2023710405 hasConceptScore W2023710405C62396407 @default.
• W2023710405 hasConceptScore W2023710405C62520636 @default.
• W2023710405 hasConceptScore W2023710405C65956243 @default.
• W2023710405 hasConceptScore W2023710405C69523127 @default.

• next