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• W2014384346 abstract "The standard enthalpy and entropy changes (ΔH° and ΔS°) for the formation of solvated SN2 complexes (S)X−(RY) (X, Y = Cl, Br; R = (CH3)2CH; S = CH3OH, CH3CN, (CH3)2CO, CH3CF2H) have been determined by pulsed-ionization high pressure mass spectrometry. Not surprisingly, solvent effects are evident even at this mono-salvation level. Structures of solvated SN2 complexes and transition states for the Cl−(S) + CH3Cl SN2 reaction (S = H2O, H2S, NH3, PH3, SO2) have also been determined at the MP2/6-31+G(d) level of theory. A large variety of solvent dependent structures have been obtained, showing solvent reorganization upon going from the complex to the transition state. Standard binding and activation enthalpies (ΔH298∘ and ΔH298‡) were determined at the MP2/6-311+G(3df,2p)//MP2/6-31+G(d,p) level of theory. For the Cl−(H2O) + CH3Br and Br−(H2O) + CH3Cl reactions, structures and enthalpies were calculated at the MP2/[6-31+G(d)/LanL2DZ(spd)] and MP2/[6-311+G(3df,2p)/LanL2DZ(spdf)]//MP2/[6-31+G(d)/LanL2DZ(spd)] level of theory. For the Cl− + CH3Br and Cl−(H2O) + CH3Br reactions potential energy surface scans were performed at the MP2/[6-31+G(d)/LanL2DZ(spd)] level of theory. Formation of the two possible sets of solvated products, Br−(H2O) + CH3Cl and Br− + (CH3Cl)(H2O) proceeds through two different surfaces. Water transfer to the leaving group can be facilitated by rotation of the Br−(CH3Cl) part in the exit channel Br−(CH3Cl)(H2O) complex. Finally, for the Cl− + CH3Cl reactions in the condensed phase, complexation and activation energies (ΔE(ɛ) and ΔE‡(ɛ)) were determined for a variety of solvents at the MP2/6-31+G(d) level of theory using the isodensity polarized continuum model. A linear correlation between −ΔE(ɛ) and ΔE‡(ɛ) was obtained, and a similar correlation exists for the mono-solvated gas phase SN2 reaction, indicating that mono-solvation already exhibits some features of the condensed phase reaction." @default.
• W2014384346 created "2016-06-24" @default.
• W2014384346 creator A5011245217 @default.
• W2014384346 creator A5067483884 @default.
• W2014384346 date "2005-03-01" @default.
• W2014384346 modified "2023-10-16" @default.
• W2014384346 title "Thermochemistry and structures of solvated SN2 complexes and transition states in the gas phase: experiment and theory" @default.
• W2014384346 cites W1624394551 @default.
• W2014384346 cites W1967097295 @default.
• W2014384346 cites W1968100770 @default.
• W2014384346 cites W1970999824 @default.
• W2014384346 cites W1971275758 @default.
• W2014384346 cites W1973684376 @default.
• W2014384346 cites W1974076221 @default.
• W2014384346 cites W1975979352 @default.
• W2014384346 cites W1977326230 @default.
• W2014384346 cites W1980312335 @default.
• W2014384346 cites W1980589492 @default.
• W2014384346 cites W1985915723 @default.
• W2014384346 cites W1987383292 @default.
• W2014384346 cites W1998106857 @default.
• W2014384346 cites W1999362329 @default.
• W2014384346 cites W1999590033 @default.
• W2014384346 cites W2000291711 @default.
• W2014384346 cites W2003912427 @default.
• W2014384346 cites W2006958390 @default.
• W2014384346 cites W2010157405 @default.
• W2014384346 cites W2011079470 @default.
• W2014384346 cites W2012862096 @default.
• W2014384346 cites W2012982996 @default.
• W2014384346 cites W2015503021 @default.
• W2014384346 cites W2015798177 @default.
• W2014384346 cites W2020895640 @default.
• W2014384346 cites W2021014212 @default.
• W2014384346 cites W2023028199 @default.
• W2014384346 cites W2024880613 @default.
• W2014384346 cites W2033789334 @default.
• W2014384346 cites W2033990154 @default.
• W2014384346 cites W2038756305 @default.
• W2014384346 cites W2040522860 @default.
• W2014384346 cites W2043480529 @default.
• W2014384346 cites W2044490585 @default.
• W2014384346 cites W2044626620 @default.
• W2014384346 cites W2044940178 @default.
• W2014384346 cites W2046412723 @default.
• W2014384346 cites W2049996223 @default.
• W2014384346 cites W2050416767 @default.
• W2014384346 cites W2054981470 @default.
• W2014384346 cites W2056040984 @default.
• W2014384346 cites W2058792986 @default.
• W2014384346 cites W2064664968 @default.
• W2014384346 cites W2064943092 @default.
• W2014384346 cites W2067313316 @default.
• W2014384346 cites W2069193995 @default.
• W2014384346 cites W2070899568 @default.
• W2014384346 cites W2072441471 @default.
• W2014384346 cites W2073658437 @default.
• W2014384346 cites W2079384469 @default.
• W2014384346 cites W2081734031 @default.
• W2014384346 cites W2083604002 @default.
• W2014384346 cites W2085056819 @default.
• W2014384346 cites W2085285770 @default.
• W2014384346 cites W2094642658 @default.
• W2014384346 cites W2095176003 @default.
• W2014384346 cites W2116894828 @default.
• W2014384346 cites W2129579634 @default.
• W2014384346 cites W2153687950 @default.
• W2014384346 cites W2164318957 @default.
• W2014384346 cites W2316018208 @default.
• W2014384346 cites W253834467 @default.
• W2014384346 cites W255112979 @default.
• W2014384346 cites W2950526143 @default.
• W2014384346 cites W2991663327 @default.
• W2014384346 cites W3005466296 @default.
• W2014384346 cites W3023605755 @default.
• W2014384346 cites W4231833111 @default.
• W2014384346 cites W4233962753 @default.
• W2014384346 cites W4244515997 @default.
• W2014384346 cites W90568853 @default.
• W2014384346 doi "https://doi.org/10.1016/j.ijms.2004.12.018" @default.
• W2014384346 hasPublicationYear "2005" @default.
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