3465-98-3Relevant articles and documents
The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: An experimental and computational study
Hancock, Amber N.,Lobachevsky, Sofia,Haworth, Naomi L.,Coote, Michelle L.,Schiesser, Carl H.
, p. 2310 - 2316 (2015/03/04)
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
