Matches in SemOpenAlex for { <https://semopenalex.org/work/W2025886545> ?p ?o ?g. }
- W2025886545 endingPage "6707" @default.
- W2025886545 startingPage "6700" @default.
- W2025886545 abstract "The quality of reactivity predictions coming from alternative theoretical approaches as well as experimental reactivity constants is examined in the case of the ester aminolysis process. The aminolysis of a series of para-substituted phenyl acetates is studied. The barrier heights for the rate-determining stage of the aminolysis of 16 phenyl acetate derivatives were predicted by employing density functional theory at the B3LYP/6-31+G(d,p) level. Experimental kinetic studies were carried out for the n-butylaminolysis of seven p-substituted phenyl acetates in acetonitrile. The results show that the electrostatic potential at the carbon atom of the carbonyl reaction center provides an excellent description of reactivities with regard to both theoretical barrier heights and experimental rate constants. The performance of other reactivity indices, Mulliken and NBO atomic charges, electrophilicity index, and Hammett constants, is also assessed." @default.
- W2025886545 created "2016-06-24" @default.
- W2025886545 creator A5011307229 @default.
- W2025886545 creator A5014820172 @default.
- W2025886545 creator A5028675606 @default.
- W2025886545 creator A5033633287 @default.
- W2025886545 creator A5089935433 @default.
- W2025886545 date "2008-06-26" @default.
- W2025886545 modified "2023-10-18" @default.
- W2025886545 title "Predicting Reactivities of Organic Molecules. Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates" @default.
- W2025886545 cites W1643344034 @default.
- W2025886545 cites W1966305477 @default.
- W2025886545 cites W1966332103 @default.
- W2025886545 cites W1966814641 @default.
- W2025886545 cites W1967930944 @default.
- W2025886545 cites W1971683002 @default.
- W2025886545 cites W1972116396 @default.
- W2025886545 cites W1973024351 @default.
- W2025886545 cites W1973692988 @default.
- W2025886545 cites W1973793594 @default.
- W2025886545 cites W1974000520 @default.
- W2025886545 cites W1974573029 @default.
- W2025886545 cites W1975125727 @default.
- W2025886545 cites W1982131981 @default.
- W2025886545 cites W1983534198 @default.
- W2025886545 cites W1983801810 @default.
- W2025886545 cites W1984276037 @default.
- W2025886545 cites W1984519656 @default.
- W2025886545 cites W1985273146 @default.
- W2025886545 cites W1986320280 @default.
- W2025886545 cites W1987735528 @default.
- W2025886545 cites W1991360181 @default.
- W2025886545 cites W1993215194 @default.
- W2025886545 cites W1993786678 @default.
- W2025886545 cites W1996068513 @default.
- W2025886545 cites W1998667112 @default.
- W2025886545 cites W2001708811 @default.
- W2025886545 cites W2001967145 @default.
- W2025886545 cites W2002261888 @default.
- W2025886545 cites W2003433740 @default.
- W2025886545 cites W2004191704 @default.
- W2025886545 cites W2007722433 @default.
- W2025886545 cites W2008211245 @default.
- W2025886545 cites W2011254772 @default.
- W2025886545 cites W2012580092 @default.
- W2025886545 cites W2015399021 @default.
- W2025886545 cites W2016660168 @default.
- W2025886545 cites W2017758027 @default.
- W2025886545 cites W2019212200 @default.
- W2025886545 cites W2022133056 @default.
- W2025886545 cites W2022427962 @default.
- W2025886545 cites W2023271753 @default.
- W2025886545 cites W2025726326 @default.
- W2025886545 cites W2025850807 @default.
- W2025886545 cites W2030702360 @default.
- W2025886545 cites W2032131597 @default.
- W2025886545 cites W2033373002 @default.
- W2025886545 cites W2035565804 @default.
- W2025886545 cites W2035913871 @default.
- W2025886545 cites W2037853818 @default.
- W2025886545 cites W2038169951 @default.
- W2025886545 cites W2038450752 @default.
- W2025886545 cites W2038767330 @default.
- W2025886545 cites W2040223875 @default.
- W2025886545 cites W2041320416 @default.
- W2025886545 cites W2041726370 @default.
- W2025886545 cites W2044879141 @default.
- W2025886545 cites W2044938282 @default.
- W2025886545 cites W2044961749 @default.
- W2025886545 cites W2046041506 @default.
- W2025886545 cites W2050845368 @default.
- W2025886545 cites W2052796448 @default.
- W2025886545 cites W2054919522 @default.
- W2025886545 cites W2056870885 @default.
- W2025886545 cites W2059608682 @default.
- W2025886545 cites W2060244965 @default.
- W2025886545 cites W2064149911 @default.
- W2025886545 cites W2064200904 @default.
- W2025886545 cites W2065746912 @default.
- W2025886545 cites W2066537867 @default.
- W2025886545 cites W2067122775 @default.
- W2025886545 cites W2068332500 @default.
- W2025886545 cites W2068446582 @default.
- W2025886545 cites W2069292034 @default.
- W2025886545 cites W2070979637 @default.
- W2025886545 cites W2070980109 @default.
- W2025886545 cites W2077146404 @default.
- W2025886545 cites W2080354279 @default.
- W2025886545 cites W2082081767 @default.
- W2025886545 cites W2084971665 @default.
- W2025886545 cites W2089151937 @default.
- W2025886545 cites W2089246713 @default.
- W2025886545 cites W2090259345 @default.
- W2025886545 cites W2091579685 @default.
- W2025886545 cites W2093014736 @default.
- W2025886545 cites W2093718194 @default.
- W2025886545 cites W2095098884 @default.
- W2025886545 cites W2095148353 @default.