- The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: An experimental and computational study
-
Competition kinetic studies augmented with laser-flash photolysis and high-level computational techniques [G3(MP2)-RAD], with [COSMO-RS, SMD] and without solvent correction, provide kinetic parameters for the ring closures of a series of 4-(alkylseleno)butyl radicals 1. At 22 °C rate constants (kc) that lie between 104-107 s-1 were determined experimentally and correlate with expectations based on leaving group ability. Activation energies (Eact) were determined to lie between 10.6 (R = Ph2CH) and 28.0 (R = n-Bu) kJ mol-1, while log(A/s-1) values were generally between 9 and 10 in benzene. Computationally determined rate constants were in good-to-excellent agreement with those determined experimentally, with the COSMO-RS solvation model providing values that more closely resemble those from experiment than SMD. This journal is
- Hancock, Amber N.,Lobachevsky, Sofia,Haworth, Naomi L.,Coote, Michelle L.,Schiesser, Carl H.
-
p. 2310 - 2316
(2015/03/04)
-
- Synthesis of hexylselenol and hexylselenides from hexylthiol involving hexylthiolanium salts
-
Selenium nucleophiles react regioselectively at the endocyclic or exocyclic carbon of hexylthiolanium salts depending upon the nature of the salt. Georg Thieme Verlag Stuttgart.
- Krief, Alain,Dumont, Willy,Robert, Michael
-
p. 2601 - 2604
(2008/09/16)
-