Matches in SemOpenAlex for { <https://semopenalex.org/work/W2113780801> ?p ?o ?g. }
- W2113780801 endingPage "15892" @default.
- W2113780801 startingPage "15892" @default.
- W2113780801 abstract "The effect of the linker length (–CH2–) connecting the diene and the dienophile in macrocyclic trienes on their transannular Diels–Alder (TADA) reactivity has been investigated using density functional theory (DFT) calculations. The relationship between the conformational properties of these reactants and their reaction energy barriers was examined and a quantitative relationship has been obtained. The transition state energy barriers were found to increase with an increase in the linker length, which is in contrast to the expected trend. The conformational preferences of the triene reactants were studied using replica exchange molecular dynamics (REMD) simulations. These calculations reveal that longer linkers lead to a decreased probability of the occurrence of conformations with the diene and dienophile parts of the system vicinal to each other, and thus lower reactivity of systems with long linkers. Excellent correlations between the transition state energies and the cumulative probabilities corresponding to a short distance between the reactive sites, along with the ability of the diene to exist in the s-cisoid form, were observed." @default.
- W2113780801 created "2016-06-24" @default.
- W2113780801 creator A5022485345 @default.
- W2113780801 creator A5034329125 @default.
- W2113780801 date "2013-01-01" @default.
- W2113780801 modified "2023-10-17" @default.
- W2113780801 title "Role of conformational properties on the transannular Diels–Alder reactivity of macrocyclic trienes with varying linker lengths" @default.
- W2113780801 cites W1963951616 @default.
- W2113780801 cites W1968041999 @default.
- W2113780801 cites W1970540995 @default.
- W2113780801 cites W1971708012 @default.
- W2113780801 cites W1973824968 @default.
- W2113780801 cites W1977295445 @default.
- W2113780801 cites W1980935679 @default.
- W2113780801 cites W1985120028 @default.
- W2113780801 cites W1986043170 @default.
- W2113780801 cites W1989737175 @default.
- W2113780801 cites W1990699348 @default.
- W2113780801 cites W1990953082 @default.
- W2113780801 cites W1992897188 @default.
- W2113780801 cites W1993280097 @default.
- W2113780801 cites W1998220997 @default.
- W2113780801 cites W2000547662 @default.
- W2113780801 cites W2001697650 @default.
- W2113780801 cites W2007013668 @default.
- W2113780801 cites W2012690549 @default.
- W2113780801 cites W2012757735 @default.
- W2113780801 cites W2013436728 @default.
- W2113780801 cites W2019573762 @default.
- W2113780801 cites W2026014078 @default.
- W2113780801 cites W2037931571 @default.
- W2113780801 cites W2040809566 @default.
- W2113780801 cites W2042958926 @default.
- W2113780801 cites W2044136031 @default.
- W2113780801 cites W2047010696 @default.
- W2113780801 cites W2048281358 @default.
- W2113780801 cites W2056167405 @default.
- W2113780801 cites W2058618818 @default.
- W2113780801 cites W2058719927 @default.
- W2113780801 cites W2061064098 @default.
- W2113780801 cites W2063830868 @default.
- W2113780801 cites W2064777495 @default.
- W2113780801 cites W2067166301 @default.
- W2113780801 cites W2073190710 @default.
- W2113780801 cites W2074309114 @default.
- W2113780801 cites W2075975613 @default.
- W2113780801 cites W2085419021 @default.
- W2113780801 cites W2085836399 @default.
- W2113780801 cites W2087126377 @default.
- W2113780801 cites W2090840585 @default.
- W2113780801 cites W2093129995 @default.
- W2113780801 cites W2093717906 @default.
- W2113780801 cites W2093836948 @default.
- W2113780801 cites W2095184087 @default.
- W2113780801 cites W2099439117 @default.
- W2113780801 cites W2102820529 @default.
- W2113780801 cites W2105717346 @default.
- W2113780801 cites W2106140689 @default.
- W2113780801 cites W2109446527 @default.
- W2113780801 cites W2111642738 @default.
- W2113780801 cites W2116243606 @default.
- W2113780801 cites W2125918767 @default.
- W2113780801 cites W2126385550 @default.
- W2113780801 cites W2128396801 @default.
- W2113780801 cites W2132262459 @default.
- W2113780801 cites W2132623492 @default.
- W2113780801 cites W2150697053 @default.
- W2113780801 cites W2159863761 @default.
- W2113780801 cites W2162202010 @default.
- W2113780801 cites W2165876452 @default.
- W2113780801 cites W2177709930 @default.
- W2113780801 cites W2313043381 @default.
- W2113780801 cites W2313303662 @default.
- W2113780801 cites W2314525680 @default.
- W2113780801 cites W2316478495 @default.
- W2113780801 cites W2320062088 @default.
- W2113780801 cites W2327976474 @default.
- W2113780801 cites W2949372190 @default.
- W2113780801 cites W2949476339 @default.
- W2113780801 cites W2950331333 @default.
- W2113780801 cites W2950642792 @default.
- W2113780801 cites W2951885686 @default.
- W2113780801 cites W2951950320 @default.
- W2113780801 cites W2952320041 @default.
- W2113780801 cites W3004550851 @default.
- W2113780801 cites W4234969645 @default.
- W2113780801 cites W4248140356 @default.
- W2113780801 cites W1992584731 @default.
- W2113780801 doi "https://doi.org/10.1039/c3ra42045k" @default.
- W2113780801 hasPublicationYear "2013" @default.
- W2113780801 type Work @default.
- W2113780801 sameAs 2113780801 @default.
- W2113780801 citedByCount "1" @default.
- W2113780801 countsByYear W21137808012023 @default.
- W2113780801 crossrefType "journal-article" @default.
- W2113780801 hasAuthorship W2113780801A5022485345 @default.
- W2113780801 hasAuthorship W2113780801A5034329125 @default.
- W2113780801 hasConcept C111919701 @default.