Matches in SemOpenAlex for { <https://semopenalex.org/work/W4367595544> ?p ?o ?g. }
- W4367595544 abstract "Abstract The reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali has been studied using quantum‐chemical methods. The B2PLYP‐D2//B3LYP approach shows a good agreement between the relative values of activation barriers compared to high‐precision CBS//Q‐B3. The correction for the entropy change during the transition from the gas phase to the binary solvent hydrazine hydrate is calculated. The IEF PCM model was parameterized for hydrazine hydrate solvent. The studied reaction routes includes (i) a competition between migration of the C=C bond and dehydrochlorination of bis(2‐chloroprop‐2‐enyl)sulfide; (ii) 1,3‐prototropic rearrangements of bis (allenyl)sulfide resulting from a dehydrochlorination; (iii) the possible substitution of sulfur and chlorine atoms with hydrazine. The probable formation of the thiiranium and thiirenium cations formation in the above has also been evaluated." @default.
- W4367595544 created "2023-05-02" @default.
- W4367595544 creator A5005937863 @default.
- W4367595544 creator A5018534652 @default.
- W4367595544 creator A5058802398 @default.
- W4367595544 creator A5065952314 @default.
- W4367595544 creator A5086217621 @default.
- W4367595544 date "2023-05-11" @default.
- W4367595544 modified "2023-09-29" @default.
- W4367595544 title "Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight" @default.
- W4367595544 cites W115563079 @default.
- W4367595544 cites W1501382454 @default.
- W4367595544 cites W1575483032 @default.
- W4367595544 cites W1934560651 @default.
- W4367595544 cites W1981221106 @default.
- W4367595544 cites W1983285232 @default.
- W4367595544 cites W1995623410 @default.
- W4367595544 cites W1998633323 @default.
- W4367595544 cites W2001202634 @default.
- W4367595544 cites W2003301336 @default.
- W4367595544 cites W2004369892 @default.
- W4367595544 cites W2020221504 @default.
- W4367595544 cites W2022686920 @default.
- W4367595544 cites W2029961407 @default.
- W4367595544 cites W2044591029 @default.
- W4367595544 cites W2052252699 @default.
- W4367595544 cites W2055073573 @default.
- W4367595544 cites W2057815662 @default.
- W4367595544 cites W2062339295 @default.
- W4367595544 cites W2070131366 @default.
- W4367595544 cites W2077597479 @default.
- W4367595544 cites W2082903593 @default.
- W4367595544 cites W2091795735 @default.
- W4367595544 cites W2114976577 @default.
- W4367595544 cites W2130963869 @default.
- W4367595544 cites W2143981217 @default.
- W4367595544 cites W2152960926 @default.
- W4367595544 cites W2155021999 @default.
- W4367595544 cites W2157087569 @default.
- W4367595544 cites W2320534486 @default.
- W4367595544 cites W2734549592 @default.
- W4367595544 cites W2759825434 @default.
- W4367595544 cites W2887797849 @default.
- W4367595544 cites W2971400251 @default.
- W4367595544 cites W3001591804 @default.
- W4367595544 cites W3004316430 @default.
- W4367595544 cites W3101947257 @default.
- W4367595544 cites W3108234923 @default.
- W4367595544 cites W4283389059 @default.
- W4367595544 cites W4304630402 @default.
- W4367595544 cites W1968132156 @default.
- W4367595544 doi "https://doi.org/10.1002/poc.4515" @default.
- W4367595544 hasPublicationYear "2023" @default.
- W4367595544 type Work @default.
- W4367595544 citedByCount "0" @default.
- W4367595544 crossrefType "journal-article" @default.
- W4367595544 hasAuthorship W4367595544A5005937863 @default.
- W4367595544 hasAuthorship W4367595544A5018534652 @default.
- W4367595544 hasAuthorship W4367595544A5058802398 @default.
- W4367595544 hasAuthorship W4367595544A5065952314 @default.
- W4367595544 hasAuthorship W4367595544A5086217621 @default.
- W4367595544 hasConcept C142724271 @default.
- W4367595544 hasConcept C147789679 @default.
- W4367595544 hasConcept C155647269 @default.
- W4367595544 hasConcept C161790260 @default.
- W4367595544 hasConcept C178790620 @default.
- W4367595544 hasConcept C179104552 @default.
- W4367595544 hasConcept C185592680 @default.
- W4367595544 hasConcept C198091228 @default.
- W4367595544 hasConcept C204787440 @default.
- W4367595544 hasConcept C2776597398 @default.
- W4367595544 hasConcept C2776910235 @default.
- W4367595544 hasConcept C2780471494 @default.
- W4367595544 hasConcept C2780596425 @default.
- W4367595544 hasConcept C2781060337 @default.
- W4367595544 hasConcept C43617362 @default.
- W4367595544 hasConcept C518881349 @default.
- W4367595544 hasConcept C71924100 @default.
- W4367595544 hasConcept C89031862 @default.
- W4367595544 hasConceptScore W4367595544C142724271 @default.
- W4367595544 hasConceptScore W4367595544C147789679 @default.
- W4367595544 hasConceptScore W4367595544C155647269 @default.
- W4367595544 hasConceptScore W4367595544C161790260 @default.
- W4367595544 hasConceptScore W4367595544C178790620 @default.
- W4367595544 hasConceptScore W4367595544C179104552 @default.
- W4367595544 hasConceptScore W4367595544C185592680 @default.
- W4367595544 hasConceptScore W4367595544C198091228 @default.
- W4367595544 hasConceptScore W4367595544C204787440 @default.
- W4367595544 hasConceptScore W4367595544C2776597398 @default.
- W4367595544 hasConceptScore W4367595544C2776910235 @default.
- W4367595544 hasConceptScore W4367595544C2780471494 @default.
- W4367595544 hasConceptScore W4367595544C2780596425 @default.
- W4367595544 hasConceptScore W4367595544C2781060337 @default.
- W4367595544 hasConceptScore W4367595544C43617362 @default.
- W4367595544 hasConceptScore W4367595544C518881349 @default.
- W4367595544 hasConceptScore W4367595544C71924100 @default.
- W4367595544 hasConceptScore W4367595544C89031862 @default.
- W4367595544 hasFunder F4320327494 @default.
- W4367595544 hasIssue "9" @default.
- W4367595544 hasLocation W43675955441 @default.