FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049325320> ?p ?o ?g. }

• W2049325320 endingPage "1816" @default.
• W2049325320 startingPage "1808" @default.
• W2049325320 abstract "Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A' ') with propyne have been investigated theoretically by density functional theory (DFT) methods. The geometries, energetic values, and bonding features of all stationary and intersystem crossing points involved in the five different reaction pathways (paths 1-5), in both high-spin (triplet) and low-spin (singlet) surfaces, are reported and analyzed. The oxidation reaction starts by a hydrogen transfer from propyne molecule to the vanadyl complex, followed by oxygen migration to the hydrocarbon moiety. A hydride transfer process to the vanadium atom opens four different reaction courses, paths 1-4, while path 5 arises from a hydrogen transfer process to the hydroxyl group. Five crossing points between high- and low-spin states are found: one of them takes place before the first branching point, while the others occur along path 1. Four different exit channels are found: elimination of hydrogen molecule to yield propynaldehyde and VO+ (1Sigma/3Sigma); formation of propynaldehyde and the moiety V-(OH2)+; and two elimination processes of water molecule to yield cationic products, Prod-fc+ and Prod-dc+ where the vanadium atom adopts a four- and di-coordinate structure, respectively." @default.
• W2049325320 created "2016-06-24" @default.
• W2049325320 creator A5000331058 @default.
• W2049325320 creator A5058063061 @default.
• W2049325320 creator A5060484170 @default.
• W2049325320 creator A5091350036 @default.
• W2049325320 date "2008-02-01" @default.
• W2049325320 modified "2023-10-17" @default.
• W2049325320 title "Theoretical Study on the Reaction Mechanism of VO₂⁺ with Propyne in Gas Phase" @default.
• W2049325320 cites W1502176955 @default.
• W2049325320 cites W1969008696 @default.
• W2049325320 cites W1970042625 @default.
• W2049325320 cites W1971050499 @default.
• W2049325320 cites W1972880993 @default.
• W2049325320 cites W1975483635 @default.
• W2049325320 cites W1979024403 @default.
• W2049325320 cites W1983248782 @default.
• W2049325320 cites W1983282987 @default.
• W2049325320 cites W1984220930 @default.
• W2049325320 cites W1990442032 @default.
• W2049325320 cites W1991350668 @default.
• W2049325320 cites W1992885348 @default.
• W2049325320 cites W1993383767 @default.
• W2049325320 cites W1996231526 @default.
• W2049325320 cites W2006890705 @default.
• W2049325320 cites W2007819639 @default.
• W2049325320 cites W2008267284 @default.
• W2049325320 cites W2010751444 @default.
• W2049325320 cites W2011671329 @default.
• W2049325320 cites W2011974246 @default.
• W2049325320 cites W2012842943 @default.
• W2049325320 cites W2013345894 @default.
• W2049325320 cites W2021606753 @default.
• W2049325320 cites W2022168366 @default.
• W2049325320 cites W2022701510 @default.
• W2049325320 cites W2022871885 @default.
• W2049325320 cites W2023271753 @default.
• W2049325320 cites W2024524738 @default.
• W2049325320 cites W2026730431 @default.
• W2049325320 cites W2031554285 @default.
• W2049325320 cites W2031856796 @default.
• W2049325320 cites W2033558103 @default.
• W2049325320 cites W2033997278 @default.
• W2049325320 cites W2036795548 @default.
• W2049325320 cites W2038336172 @default.
• W2049325320 cites W2038602396 @default.
• W2049325320 cites W2038767330 @default.
• W2049325320 cites W2040846528 @default.
• W2049325320 cites W2041422637 @default.
• W2049325320 cites W2044426844 @default.
• W2049325320 cites W2044702592 @default.
• W2049325320 cites W2044729213 @default.
• W2049325320 cites W2045996176 @default.
• W2049325320 cites W2049605609 @default.
• W2049325320 cites W2055223956 @default.
• W2049325320 cites W2056449563 @default.
• W2049325320 cites W2058699970 @default.
• W2049325320 cites W2059584888 @default.
• W2049325320 cites W2065895273 @default.
• W2049325320 cites W2066532108 @default.
• W2049325320 cites W2067378317 @default.
• W2049325320 cites W2071592085 @default.
• W2049325320 cites W2077602222 @default.
• W2049325320 cites W2079340266 @default.
• W2049325320 cites W2080487024 @default.
• W2049325320 cites W2082637990 @default.
• W2049325320 cites W2084410517 @default.
• W2049325320 cites W2086957099 @default.
• W2049325320 cites W2088840611 @default.
• W2049325320 cites W2093334052 @default.
• W2049325320 cites W2102033601 @default.
• W2049325320 cites W2109418156 @default.
• W2049325320 cites W2110028136 @default.
• W2049325320 cites W2114274890 @default.
• W2049325320 cites W2123265733 @default.
• W2049325320 cites W2129845856 @default.
• W2049325320 cites W2139134933 @default.
• W2049325320 cites W2143981217 @default.
• W2049325320 cites W2147655058 @default.
• W2049325320 cites W2154574602 @default.
• W2049325320 cites W2161610278 @default.
• W2049325320 cites W2170735593 @default.
• W2049325320 cites W2172157148 @default.
• W2049325320 cites W2185040656 @default.
• W2049325320 cites W2326268262 @default.
• W2049325320 cites W2476882289 @default.
• W2049325320 cites W2506648243 @default.
• W2049325320 cites W2949153798 @default.
• W2049325320 cites W2953119754 @default.
• W2049325320 cites W4239712697 @default.
• W2049325320 cites W4247947436 @default.
• W2049325320 doi "https://doi.org/10.1021/jp7109548" @default.
• W2049325320 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18251530" @default.
• W2049325320 hasPublicationYear "2008" @default.
• W2049325320 type Work @default.
• W2049325320 sameAs 2049325320 @default.
• W2049325320 citedByCount "17" @default.
• W2049325320 countsByYear W20493253202012 @default.

• next