FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1976353559> ?p ?o ?g. }

• W1976353559 endingPage "5360" @default.
• W1976353559 startingPage "5354" @default.
• W1976353559 abstract "Ab initio molecular orbital calculations have been employed to investigate the structures and energetics of the adduct isomers arising from the addition reaction of OH to isoprene. Several levels of ab initio theory were evaluated using a set of organic radical species to establish the appropriate level of approximation. The method of gradient corrected density functionals (NLDFT) in conjunction with moderate basis sets was found to yield satisfactory molecular geometries and vibrational frequencies. Single-point energy calculations were performed using various methods, including MP2, MP4, and CCSD(T). The most energetically favorable isomers are those with OH addition to the terminal carbon positions. At the CCSD(T)/6-311G** level of theory corrected with zero-point energy (ZPE), the isomers with OH additions to isoprene at C1 to C4 positions (i.e., isomers I–IV) are 34.8, 24.2, 22.4, and 32.3 kcal mol−1 more stable than the OH and isoprene, respectively. The activation energies against OH migration transforming the higher energy isomers into the lower energy ones (i.e., II to I or III to IV) are significant (25.5–26.5 kcal mol−1), indicating that thermal equilibrium of the OH–isoprene adduct isomers is unlikely to be established. In addition, we have developed and validated a computationally efficient method to calculate the energetics of the OH–isoprene reaction system." @default.
• W1976353559 created "2016-06-24" @default.
• W1976353559 creator A5035213896 @default.
• W1976353559 creator A5060576427 @default.
• W1976353559 creator A5086481731 @default.
• W1976353559 date "2000-10-01" @default.
• W1976353559 modified "2023-10-14" @default.
• W1976353559 title "<i>Ab initio</i> study of OH addition reaction to isoprene" @default.
• W1976353559 cites W1963540781 @default.
• W1976353559 cites W1976172735 @default.
• W1976353559 cites W1991852877 @default.
• W1976353559 cites W2010445640 @default.
• W1976353559 cites W2022718673 @default.
• W1976353559 cites W2025035498 @default.
• W1976353559 cites W2030712382 @default.
• W1976353559 cites W2046680750 @default.
• W1976353559 cites W2047844922 @default.
• W1976353559 cites W2051215171 @default.
• W1976353559 cites W2055117363 @default.
• W1976353559 cites W2057899290 @default.
• W1976353559 cites W2067321720 @default.
• W1976353559 cites W2088765243 @default.
• W1976353559 cites W2089744072 @default.
• W1976353559 cites W2098500355 @default.
• W1976353559 cites W2108902966 @default.
• W1976353559 cites W2143632544 @default.
• W1976353559 cites W2161776543 @default.
• W1976353559 cites W2952199220 @default.
• W1976353559 doi "https://doi.org/10.1063/1.1290020" @default.
• W1976353559 hasPublicationYear "2000" @default.
• W1976353559 type Work @default.
• W1976353559 sameAs 1976353559 @default.
• W1976353559 citedByCount "65" @default.
• W1976353559 countsByYear W19763535592012 @default.
• W1976353559 countsByYear W19763535592013 @default.
• W1976353559 countsByYear W19763535592014 @default.
• W1976353559 countsByYear W19763535592015 @default.
• W1976353559 countsByYear W19763535592016 @default.
• W1976353559 countsByYear W19763535592017 @default.
• W1976353559 countsByYear W19763535592018 @default.
• W1976353559 countsByYear W19763535592020 @default.
• W1976353559 crossrefType "journal-article" @default.
• W1976353559 hasAuthorship W1976353559A5035213896 @default.
• W1976353559 hasAuthorship W1976353559A5060576427 @default.
• W1976353559 hasAuthorship W1976353559A5086481731 @default.
• W1976353559 hasConcept C108204754 @default.
• W1976353559 hasConcept C121332964 @default.
• W1976353559 hasConcept C134121241 @default.
• W1976353559 hasConcept C147368240 @default.
• W1976353559 hasConcept C147597530 @default.
• W1976353559 hasConcept C147789679 @default.
• W1976353559 hasConcept C152365726 @default.
• W1976353559 hasConcept C15920480 @default.
• W1976353559 hasConcept C178790620 @default.
• W1976353559 hasConcept C183971685 @default.
• W1976353559 hasConcept C185592680 @default.
• W1976353559 hasConcept C2780959689 @default.
• W1976353559 hasConcept C2781442258 @default.
• W1976353559 hasConcept C29563950 @default.
• W1976353559 hasConcept C32909587 @default.
• W1976353559 hasConcept C521977710 @default.
• W1976353559 hasConcept C65956243 @default.
• W1976353559 hasConcept C97355855 @default.
• W1976353559 hasConceptScore W1976353559C108204754 @default.
• W1976353559 hasConceptScore W1976353559C121332964 @default.
• W1976353559 hasConceptScore W1976353559C134121241 @default.
• W1976353559 hasConceptScore W1976353559C147368240 @default.
• W1976353559 hasConceptScore W1976353559C147597530 @default.
• W1976353559 hasConceptScore W1976353559C147789679 @default.
• W1976353559 hasConceptScore W1976353559C152365726 @default.
• W1976353559 hasConceptScore W1976353559C15920480 @default.
• W1976353559 hasConceptScore W1976353559C178790620 @default.
• W1976353559 hasConceptScore W1976353559C183971685 @default.
• W1976353559 hasConceptScore W1976353559C185592680 @default.
• W1976353559 hasConceptScore W1976353559C2780959689 @default.
• W1976353559 hasConceptScore W1976353559C2781442258 @default.
• W1976353559 hasConceptScore W1976353559C29563950 @default.
• W1976353559 hasConceptScore W1976353559C32909587 @default.
• W1976353559 hasConceptScore W1976353559C521977710 @default.
• W1976353559 hasConceptScore W1976353559C65956243 @default.
• W1976353559 hasConceptScore W1976353559C97355855 @default.
• W1976353559 hasIssue "13" @default.
• W1976353559 hasLocation W19763535591 @default.
• W1976353559 hasOpenAccess W1976353559 @default.
• W1976353559 hasPrimaryLocation W19763535591 @default.
• W1976353559 hasRelatedWork W1971234841 @default.
• W1976353559 hasRelatedWork W1973851278 @default.
• W1976353559 hasRelatedWork W1981482043 @default.
• W1976353559 hasRelatedWork W2012096410 @default.
• W1976353559 hasRelatedWork W2031977612 @default.
• W1976353559 hasRelatedWork W2069981912 @default.
• W1976353559 hasRelatedWork W2091589847 @default.
• W1976353559 hasRelatedWork W2112974980 @default.
• W1976353559 hasRelatedWork W2127021308 @default.
• W1976353559 hasRelatedWork W2753500904 @default.
• W1976353559 hasVolume "113" @default.
• W1976353559 isParatext "false" @default.
• W1976353559 isRetracted "false" @default.

• next