FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2118442370> ?p ?o ?g. }

• W2118442370 endingPage "2279" @default.
• W2118442370 startingPage "2269" @default.
• W2118442370 abstract "Thiocarbonyl–thioenol and carbonyl–enol equilibria (CH3C(X)R ⇌ H2CC(XH)R, X = S, O) were calculated by high level ab initio and density functional quantum mechanical methods for R = H, Me, Et, i-Pr, i-Bu, t-Bu, SiH3, CN, Ph, CH2Y (Y = Ph, CN, CF3, CHCH2), cyclic (CH2)nCX, n = 4–6, (PhCH2)2CS, PhCH2C(S)CHPh2 and i-Bu2CS. A detailed study when R = H, Me shows that B3LYP/6-31G(d,p) overestimates ΔH(thiocarbonyl–thioenol) by ca. 2 kcal mol−1. Isodesmic equations are used to evaluate separately the effect of R on each of the four species. A good agreement exists between the theoretical and the available experimental values. The ΔH(thiocarbonyl–thioenol) values of ca. −5.5 to 8 kcal mol−1 are much smaller than the ΔH(carbonyl–enol) values of ca. 5–17 kcal mol−1. A correlation exists between the ΔH terms of the two series. For R = H, Me the ΔH(CH3C(X)R − CH2 C(XH)R) values at the B3LYP/6-31G(d,p) level decrease as X is changed to a heavier chalcogen; e.g., when R = Me, ΔH = 14.9 (X = O), 6.1 (X = S), 1.7 (X = Se), −0.2 (est., X = Te)." @default.
• W2118442370 created "2016-06-24" @default.
• W2118442370 creator A5005482387 @default.
• W2118442370 creator A5037899241 @default.
• W2118442370 creator A5075148080 @default.
• W2118442370 date "2000-01-01" @default.
• W2118442370 modified "2023-10-12" @default.
• W2118442370 title "Equilibria of simple thioenol/thiocarbonyl pairs. Comparison with the oxygen analogs and with the parent selenium and tellurium systems. A theoretical study" @default.
• W2118442370 cites W1550061415 @default.
• W2118442370 cites W1624808520 @default.
• W2118442370 cites W1969455055 @default.
• W2118442370 cites W1971291449 @default.
• W2118442370 cites W1971365087 @default.
• W2118442370 cites W1974667766 @default.
• W2118442370 cites W1978989610 @default.
• W2118442370 cites W1982356449 @default.
• W2118442370 cites W1986055213 @default.
• W2118442370 cites W1989838689 @default.
• W2118442370 cites W1993015129 @default.
• W2118442370 cites W1997340274 @default.
• W2118442370 cites W2005868159 @default.
• W2118442370 cites W2010721993 @default.
• W2118442370 cites W2014459575 @default.
• W2118442370 cites W2021090826 @default.
• W2118442370 cites W2023271753 @default.
• W2118442370 cites W2031856796 @default.
• W2118442370 cites W2033990154 @default.
• W2118442370 cites W2034047354 @default.
• W2118442370 cites W2037223803 @default.
• W2118442370 cites W2039880644 @default.
• W2118442370 cites W2041419933 @default.
• W2118442370 cites W2041551197 @default.
• W2118442370 cites W2041756188 @default.
• W2118442370 cites W2044490585 @default.
• W2118442370 cites W2046412723 @default.
• W2118442370 cites W2048878382 @default.
• W2118442370 cites W2049996223 @default.
• W2118442370 cites W2056363618 @default.
• W2118442370 cites W2058154728 @default.
• W2118442370 cites W2059903703 @default.
• W2118442370 cites W2063616877 @default.
• W2118442370 cites W2064262385 @default.
• W2118442370 cites W2070296604 @default.
• W2118442370 cites W2077004240 @default.
• W2118442370 cites W2077323348 @default.
• W2118442370 cites W2081328114 @default.
• W2118442370 cites W2083863055 @default.
• W2118442370 cites W2086957099 @default.
• W2118442370 cites W2089019419 @default.
• W2118442370 cites W2089081629 @default.
• W2118442370 cites W2090846111 @default.
• W2118442370 cites W2143981217 @default.
• W2118442370 cites W2147454612 @default.
• W2118442370 cites W2159791141 @default.
• W2118442370 cites W2949906811 @default.
• W2118442370 cites W2950033161 @default.
• W2118442370 cites W2951068683 @default.
• W2118442370 cites W2952111628 @default.
• W2118442370 cites W2953225002 @default.
• W2118442370 cites W625468006 @default.
• W2118442370 cites W2047156804 @default.
• W2118442370 doi "https://doi.org/10.1039/b004289g" @default.
• W2118442370 hasPublicationYear "2000" @default.
• W2118442370 type Work @default.
• W2118442370 sameAs 2118442370 @default.
• W2118442370 citedByCount "17" @default.
• W2118442370 countsByYear W21184423702015 @default.
• W2118442370 countsByYear W21184423702016 @default.
• W2118442370 countsByYear W21184423702018 @default.
• W2118442370 crossrefType "journal-article" @default.
• W2118442370 hasAuthorship W2118442370A5005482387 @default.
• W2118442370 hasAuthorship W2118442370A5037899241 @default.
• W2118442370 hasAuthorship W2118442370A5075148080 @default.
• W2118442370 hasConcept C144557053 @default.
• W2118442370 hasConcept C147597530 @default.
• W2118442370 hasConcept C152365726 @default.
• W2118442370 hasConcept C158733187 @default.
• W2118442370 hasConcept C161790260 @default.
• W2118442370 hasConcept C178790620 @default.
• W2118442370 hasConcept C179104552 @default.
• W2118442370 hasConcept C185592680 @default.
• W2118442370 hasConcept C2777495281 @default.
• W2118442370 hasConcept C2781442258 @default.
• W2118442370 hasConcept C538181303 @default.
• W2118442370 hasConcept C553756173 @default.
• W2118442370 hasConcept C71240020 @default.
• W2118442370 hasConcept C8010536 @default.
• W2118442370 hasConceptScore W2118442370C144557053 @default.
• W2118442370 hasConceptScore W2118442370C147597530 @default.
• W2118442370 hasConceptScore W2118442370C152365726 @default.
• W2118442370 hasConceptScore W2118442370C158733187 @default.
• W2118442370 hasConceptScore W2118442370C161790260 @default.
• W2118442370 hasConceptScore W2118442370C178790620 @default.
• W2118442370 hasConceptScore W2118442370C179104552 @default.
• W2118442370 hasConceptScore W2118442370C185592680 @default.
• W2118442370 hasConceptScore W2118442370C2777495281 @default.
• W2118442370 hasConceptScore W2118442370C2781442258 @default.
• W2118442370 hasConceptScore W2118442370C538181303 @default.

• next