Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022976587> ?p ?o ?g. }
- W2022976587 endingPage "22" @default.
- W2022976587 startingPage "15" @default.
- W2022976587 abstract "Gas phase enthalpies of formation at 298.15 K and 1 atm (ΔfH(g)∘) and adiabatic ionization energies (AIEs) were calculated at the Gaussian-4 (G4) level of theory for a suite of mono- and disubstituted acetylenes and polyynes. ΔfH(g)∘ were estimated for 167 acetylene derivatives, of which only 16 had previously reported experimental values. Of the 122 acetylenes with G4 estimated AIEs, 30 compounds had available experimental characterization for comparison. Excellent agreement with thermochemical accuracy was obtained between G4 ΔfH(g)∘ and AIEs and corresponding high quality experimental data and prior high-level theoretical estimates. The findings extend the existing thermochemical database on this important class of compounds to a range of derivatives without prior high level theoretical calculations or experimental reports." @default.
- W2022976587 created "2016-06-24" @default.
- W2022976587 creator A5051836241 @default.
- W2022976587 creator A5056894201 @default.
- W2022976587 date "2011-09-01" @default.
- W2022976587 modified "2023-10-16" @default.
- W2022976587 title "Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory" @default.
- W2022976587 cites W1562277288 @default.
- W2022976587 cites W1974705036 @default.
- W2022976587 cites W1975867299 @default.
- W2022976587 cites W1976284152 @default.
- W2022976587 cites W1977850762 @default.
- W2022976587 cites W1979280894 @default.
- W2022976587 cites W1980048060 @default.
- W2022976587 cites W1980958260 @default.
- W2022976587 cites W1981067224 @default.
- W2022976587 cites W1982898735 @default.
- W2022976587 cites W1986935638 @default.
- W2022976587 cites W1989986538 @default.
- W2022976587 cites W1991615638 @default.
- W2022976587 cites W1994805160 @default.
- W2022976587 cites W1997661828 @default.
- W2022976587 cites W1997687837 @default.
- W2022976587 cites W1998303721 @default.
- W2022976587 cites W1998342368 @default.
- W2022976587 cites W1998825431 @default.
- W2022976587 cites W2000411231 @default.
- W2022976587 cites W2000419477 @default.
- W2022976587 cites W2002931552 @default.
- W2022976587 cites W2003206579 @default.
- W2022976587 cites W2006284314 @default.
- W2022976587 cites W2006384096 @default.
- W2022976587 cites W2006582675 @default.
- W2022976587 cites W2006682912 @default.
- W2022976587 cites W2006930438 @default.
- W2022976587 cites W2012243029 @default.
- W2022976587 cites W2014839911 @default.
- W2022976587 cites W2014863605 @default.
- W2022976587 cites W2017652822 @default.
- W2022976587 cites W2021329692 @default.
- W2022976587 cites W2022128983 @default.
- W2022976587 cites W2025249206 @default.
- W2022976587 cites W2027896713 @default.
- W2022976587 cites W2031596719 @default.
- W2022976587 cites W2033168768 @default.
- W2022976587 cites W2033383516 @default.
- W2022976587 cites W2033441954 @default.
- W2022976587 cites W2036324186 @default.
- W2022976587 cites W2037555105 @default.
- W2022976587 cites W2037754000 @default.
- W2022976587 cites W2038174514 @default.
- W2022976587 cites W2039120827 @default.
- W2022976587 cites W2040902584 @default.
- W2022976587 cites W2041510006 @default.
- W2022976587 cites W2044163988 @default.
- W2022976587 cites W2044711734 @default.
- W2022976587 cites W2045160626 @default.
- W2022976587 cites W2046086297 @default.
- W2022976587 cites W2046229956 @default.
- W2022976587 cites W2048725967 @default.
- W2022976587 cites W2048739236 @default.
- W2022976587 cites W2049314682 @default.
- W2022976587 cites W2049704162 @default.
- W2022976587 cites W2050537696 @default.
- W2022976587 cites W2052731360 @default.
- W2022976587 cites W2053268879 @default.
- W2022976587 cites W2053846120 @default.
- W2022976587 cites W2056647928 @default.
- W2022976587 cites W2062632666 @default.
- W2022976587 cites W2064230719 @default.
- W2022976587 cites W2069656732 @default.
- W2022976587 cites W2071863034 @default.
- W2022976587 cites W2075711588 @default.
- W2022976587 cites W2075780602 @default.
- W2022976587 cites W2077528747 @default.
- W2022976587 cites W2077547208 @default.
- W2022976587 cites W2077973224 @default.
- W2022976587 cites W2081750511 @default.
- W2022976587 cites W2090970177 @default.
- W2022976587 cites W2093463005 @default.
- W2022976587 cites W2095125046 @default.
- W2022976587 cites W2111685783 @default.
- W2022976587 cites W2123235116 @default.
- W2022976587 cites W2124148930 @default.
- W2022976587 cites W2143804164 @default.
- W2022976587 cites W2151186617 @default.
- W2022976587 cites W2158384190 @default.
- W2022976587 cites W2159079230 @default.
- W2022976587 cites W2166805782 @default.
- W2022976587 cites W2172276154 @default.
- W2022976587 cites W2173021700 @default.
- W2022976587 cites W2317366974 @default.
- W2022976587 cites W2327643321 @default.
- W2022976587 cites W2328230026 @default.
- W2022976587 cites W2329535296 @default.
- W2022976587 cites W2331278703 @default.
- W2022976587 cites W274377105 @default.
- W2022976587 cites W2765625945 @default.