On the Calculation of Transition State Activity Coefficient and Solvent Effects on Chemical Reactions
1998 ◽
Vol 63
(12)
◽
pp. 1969-1976
◽
Keyword(s):
Solvent effects, when the classical transition state theory (TST) holds, can be interpreted following the Brønsted equation. However, when calculating the activity coefficient of the transition state, γ# it is important to take into account that this coefficient is different from that of the precursor complex, γPC. The activity coefficient of the latter is, in fact, that calculated in classical treatments of salt and solvent effects. In this paper it is shown how the quotients γ#/γPC change when the reaction medium changes. Therefore, the conclusions taken on the basis of classical treatments may be erroneous.
Keyword(s):
2016 ◽
Vol 144
(24)
◽
pp. 244116
◽
Keyword(s):
1967 ◽
Vol 46
(1)
◽
pp. 411-412
◽
1999 ◽
Vol 304
(5-6)
◽
pp. 399-404
◽
1991 ◽
Vol 95
(21)
◽
pp. 8236-8243
◽
Keyword(s):
1984 ◽
Vol 111
(4-5)
◽
pp. 473-480
◽
1969 ◽
Vol 51
(12)
◽
pp. 5193-5203
◽
1982 ◽
Vol 76
(10)
◽
pp. 4904-4908
◽
Keyword(s):
1937 ◽
Vol 59
(12)
◽
pp. 2644-2647
◽
Keyword(s):
2011 ◽
Vol 65
(9)
◽
pp. 715-719