FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004232904> ?p ?o ?g. }

• W2004232904 endingPage "7761" @default.
• W2004232904 startingPage "7755" @default.
• W2004232904 abstract "Kinetics and mechanisms for the C6H5 + CH3C(O)CH3 and CD3C(O)CD3 reactions have been investigated by cavity ring-down spectrometry (CRDS) and hybrid density functional theory (DFT) calculations. The rate constants measured for the two reactions at the constant pressure of 45 Torr using Ar as a carrier gas can be represented by the following Arrhenius expressions in units of cm3 mol-1 s-1: kH = (4.2 ± 0.4) × 1011 exp[-(955 ± 30)/T] and kD = (5.1 ± 0.6) × 1011 exp[-(1114 ± 43)/T] in the temperature ranges of 299−451 and 328−455 K, respectively. The significant kinetic isotope effect observed suggests that H-abstraction is the major path, according to their activation energies, with the C6H5 + CD3C(O)CD3 reaction being higher by 0.3 kcal/mol. DFT calculations at the B3LYP/aug-cc-PVTZ//B3LYP/cc-PVDZ level of theory indicate the reaction can in principle take place by three reaction paths, one H-abstraction and two addition reactions to the CO double bond at both C and O atom sites, with the latter two processes having significantly higher reaction barriers. The rate constants predicted by canonical variational transition state theory (CVT) with small curvature tunneling (SCT) corrections for the direct H- and D-abstraction reactions are in reasonable agreement with the experimental data after slightly decreasing the calculated barriers from 3.9 kcal/mol to 3.3 kcal/mol and from 4.7 kcal/mol to 4.1 kcal/mol, respectively. The predicted rate constants for C6H5 + CH3COCH3 in the temperature range of 298−1200 K can be represented reasonably by the expression, kH = (1.7 ± 0.6) × 10-1 T (4.2 ± 0.1) exp[-(466 ± 26)/T] cm3 mol-1 s-1." @default.
• W2004232904 created "2016-06-24" @default.
• W2004232904 creator A5011722221 @default.
• W2004232904 creator A5069545555 @default.
• W2004232904 creator A5082955048 @default.
• W2004232904 date "2003-09-04" @default.
• W2004232904 modified "2023-10-10" @default.
• W2004232904 title "Experimental and Computational Studies of the Kinetics and Mechanisms for C₆H₅ Reactions with Acetone-h₆ and -d₆" @default.
• W2004232904 cites W115480405 @default.
• W2004232904 cites W1964643491 @default.
• W2004232904 cites W1969106313 @default.
• W2004232904 cites W1970549136 @default.
• W2004232904 cites W1975755749 @default.
• W2004232904 cites W1985314127 @default.
• W2004232904 cites W1985387854 @default.
• W2004232904 cites W1987481055 @default.
• W2004232904 cites W1993077801 @default.
• W2004232904 cites W1997785740 @default.
• W2004232904 cites W2001303401 @default.
• W2004232904 cites W2008683177 @default.
• W2004232904 cites W2010348205 @default.
• W2004232904 cites W2012833582 @default.
• W2004232904 cites W2014345002 @default.
• W2004232904 cites W2014767176 @default.
• W2004232904 cites W2019861815 @default.
• W2004232904 cites W2026210139 @default.
• W2004232904 cites W2029173303 @default.
• W2004232904 cites W2033027400 @default.
• W2004232904 cites W2041598821 @default.
• W2004232904 cites W2042874695 @default.
• W2004232904 cites W2045239484 @default.
• W2004232904 cites W2045862616 @default.
• W2004232904 cites W2049429840 @default.
• W2004232904 cites W2073386885 @default.
• W2004232904 cites W2079458939 @default.
• W2004232904 cites W2082902256 @default.
• W2004232904 cites W2084956711 @default.
• W2004232904 cites W2092313180 @default.
• W2004232904 cites W2094414848 @default.
• W2004232904 cites W2130719437 @default.
• W2004232904 cites W2143981217 @default.
• W2004232904 cites W2327554573 @default.
• W2004232904 cites W4238196539 @default.
• W2004232904 cites W4240035468 @default.
• W2004232904 doi "https://doi.org/10.1021/jp0300748" @default.
• W2004232904 hasPublicationYear "2003" @default.
• W2004232904 type Work @default.
• W2004232904 sameAs 2004232904 @default.
• W2004232904 citedByCount "15" @default.
• W2004232904 countsByYear W20042329042012 @default.
• W2004232904 countsByYear W20042329042013 @default.
• W2004232904 countsByYear W20042329042015 @default.
• W2004232904 countsByYear W20042329042016 @default.
• W2004232904 countsByYear W20042329042017 @default.
• W2004232904 countsByYear W20042329042018 @default.
• W2004232904 countsByYear W20042329042019 @default.
• W2004232904 countsByYear W20042329042023 @default.
• W2004232904 crossrefType "journal-article" @default.
• W2004232904 hasAuthorship W2004232904A5011722221 @default.
• W2004232904 hasAuthorship W2004232904A5069545555 @default.
• W2004232904 hasAuthorship W2004232904A5082955048 @default.
• W2004232904 hasConcept C121332964 @default.
• W2004232904 hasConcept C135889238 @default.
• W2004232904 hasConcept C147597530 @default.
• W2004232904 hasConcept C147789679 @default.
• W2004232904 hasConcept C148898269 @default.
• W2004232904 hasConcept C152365726 @default.
• W2004232904 hasConcept C184779094 @default.
• W2004232904 hasConcept C185592680 @default.
• W2004232904 hasConcept C36663273 @default.
• W2004232904 hasConcept C57476982 @default.
• W2004232904 hasConcept C58364064 @default.
• W2004232904 hasConcept C62520636 @default.
• W2004232904 hasConcept C69928629 @default.
• W2004232904 hasConcept C86183883 @default.
• W2004232904 hasConcept C93391505 @default.
• W2004232904 hasConcept C95121573 @default.
• W2004232904 hasConceptScore W2004232904C121332964 @default.
• W2004232904 hasConceptScore W2004232904C135889238 @default.
• W2004232904 hasConceptScore W2004232904C147597530 @default.
• W2004232904 hasConceptScore W2004232904C147789679 @default.
• W2004232904 hasConceptScore W2004232904C148898269 @default.
• W2004232904 hasConceptScore W2004232904C152365726 @default.
• W2004232904 hasConceptScore W2004232904C184779094 @default.
• W2004232904 hasConceptScore W2004232904C185592680 @default.
• W2004232904 hasConceptScore W2004232904C36663273 @default.
• W2004232904 hasConceptScore W2004232904C57476982 @default.
• W2004232904 hasConceptScore W2004232904C58364064 @default.
• W2004232904 hasConceptScore W2004232904C62520636 @default.
• W2004232904 hasConceptScore W2004232904C69928629 @default.
• W2004232904 hasConceptScore W2004232904C86183883 @default.
• W2004232904 hasConceptScore W2004232904C93391505 @default.
• W2004232904 hasConceptScore W2004232904C95121573 @default.
• W2004232904 hasIssue "39" @default.
• W2004232904 hasLocation W20042329041 @default.
• W2004232904 hasOpenAccess W2004232904 @default.
• W2004232904 hasPrimaryLocation W20042329041 @default.
• W2004232904 hasRelatedWork W1588340770 @default.

• next