FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2073104041> ?p ?o ?g. }

• W2073104041 endingPage "13920" @default.
• W2073104041 startingPage "13913" @default.
• W2073104041 abstract "A theoretical study of the mechanism and kinetics of the OH radical reactions with aliphatic ethers is presented. Several methods were evaluated using the 6-311++G(d,p) basis set, with dimethyl ether as a test molecule. On the basis of the dimethyl ether results, the M05−2X functional was selected for the rest of the calculations. All the possible H abstraction paths have been modeled, and the importance of differentiating among H atoms bonded to the same C atom, according to their orientation with respect to the O atom in the ether, is analyzed. The rate coefficients are calculated using interpolated variational transition-state theory by mapping (IVTST-M), within the IVTST-M-4/4 scheme, in conjunction with small-curvature tunneling (SCT) corrections. The discussion is focused on the 280−400 K temperature range, but additional information is provided for an extended range (280−2000 K). Our analysis suggests a stepwise mechanism involving the formation of H bonded complexes in the entrance and exit channels. The vicinity of the O atom was found to increase the relative site reactivity. In fact, it was found to influence reactivity to a larger extent than the nature of the carbon site (primary, secondary, or tertiary). The overall agreement between the calculated and the available experimental data is very good and supports the reliability of the rate coefficients and the branching ratios proposed here for the first time. It also supports the performance of the M05−2X functional and the IVTST-M-4/4 scheme for kinetic calculations." @default.
• W2073104041 created "2016-06-24" @default.
• W2073104041 creator A5004634985 @default.
• W2073104041 creator A5053156610 @default.
• W2073104041 creator A5054519133 @default.
• W2073104041 creator A5054910407 @default.
• W2073104041 date "2009-11-12" @default.
• W2073104041 modified "2023-10-18" @default.
• W2073104041 title "OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study" @default.
• W2073104041 cites W1583628768 @default.
• W2073104041 cites W1965805481 @default.
• W2073104041 cites W1967776316 @default.
• W2073104041 cites W1969099708 @default.
• W2073104041 cites W1969184517 @default.
• W2073104041 cites W1971715420 @default.
• W2073104041 cites W1974632217 @default.
• W2073104041 cites W1979084177 @default.
• W2073104041 cites W1982856662 @default.
• W2073104041 cites W1990377922 @default.
• W2073104041 cites W1992443046 @default.
• W2073104041 cites W1996140793 @default.
• W2073104041 cites W1997265188 @default.
• W2073104041 cites W2000040012 @default.
• W2073104041 cites W2001700702 @default.
• W2073104041 cites W2001762126 @default.
• W2073104041 cites W2002997119 @default.
• W2073104041 cites W2003286577 @default.
• W2073104041 cites W2003590677 @default.
• W2073104041 cites W2011909761 @default.
• W2073104041 cites W2014767176 @default.
• W2073104041 cites W2025000940 @default.
• W2073104041 cites W2026598989 @default.
• W2073104041 cites W2028631650 @default.
• W2073104041 cites W2030522597 @default.
• W2073104041 cites W2033925081 @default.
• W2073104041 cites W2034657093 @default.
• W2073104041 cites W2041678942 @default.
• W2073104041 cites W2044495372 @default.
• W2073104041 cites W2045450744 @default.
• W2073104041 cites W2055686450 @default.
• W2073104041 cites W2056484796 @default.
• W2073104041 cites W2061047331 @default.
• W2073104041 cites W2061658629 @default.
• W2073104041 cites W2062834578 @default.
• W2073104041 cites W2079458939 @default.
• W2073104041 cites W2081525194 @default.
• W2073104041 cites W2083676846 @default.
• W2073104041 cites W2087390990 @default.
• W2073104041 cites W2087516611 @default.
• W2073104041 cites W2091766229 @default.
• W2073104041 cites W2112054650 @default.
• W2073104041 cites W2119079616 @default.
• W2073104041 cites W2130478065 @default.
• W2073104041 cites W2157883438 @default.
• W2073104041 cites W2164713858 @default.
• W2073104041 cites W2169156328 @default.
• W2073104041 cites W2171445884 @default.
• W2073104041 cites W2171651113 @default.
• W2073104041 cites W2512352683 @default.
• W2073104041 cites W2951567269 @default.
• W2073104041 cites W2951697125 @default.
• W2073104041 cites W2951953398 @default.
• W2073104041 cites W2952206551 @default.
• W2073104041 cites W4229947019 @default.
• W2073104041 cites W4253789658 @default.
• W2073104041 cites W4292404993 @default.
• W2073104041 doi "https://doi.org/10.1021/jp906144d" @default.
• W2073104041 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19908880" @default.
• W2073104041 hasPublicationYear "2009" @default.
• W2073104041 type Work @default.
• W2073104041 sameAs 2073104041 @default.
• W2073104041 citedByCount "98" @default.
• W2073104041 countsByYear W20731040412012 @default.
• W2073104041 countsByYear W20731040412013 @default.
• W2073104041 countsByYear W20731040412014 @default.
• W2073104041 countsByYear W20731040412015 @default.
• W2073104041 countsByYear W20731040412016 @default.
• W2073104041 countsByYear W20731040412017 @default.
• W2073104041 countsByYear W20731040412018 @default.
• W2073104041 countsByYear W20731040412019 @default.
• W2073104041 countsByYear W20731040412020 @default.
• W2073104041 countsByYear W20731040412021 @default.
• W2073104041 countsByYear W20731040412022 @default.
• W2073104041 countsByYear W20731040412023 @default.
• W2073104041 crossrefType "journal-article" @default.
• W2073104041 hasAuthorship W2073104041A5004634985 @default.
• W2073104041 hasAuthorship W2073104041A5053156610 @default.
• W2073104041 hasAuthorship W2073104041A5054519133 @default.
• W2073104041 hasAuthorship W2073104041A5054910407 @default.
• W2073104041 hasConcept C121332964 @default.
• W2073104041 hasConcept C142724271 @default.
• W2073104041 hasConcept C147597530 @default.
• W2073104041 hasConcept C147789679 @default.
• W2073104041 hasConcept C148898269 @default.
• W2073104041 hasConcept C149635348 @default.
• W2073104041 hasConcept C152365726 @default.
• W2073104041 hasConcept C161790260 @default.
• W2073104041 hasConcept C178790620 @default.

• next