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Author(s):
Schroeder, J.; Steinel, T.; Troe, J. 
Title:
Quantitative Representation of Specific Rate Constants k(E) for the Photoisomerization of Diphenylpolyenes: The Solution of a Longstanding Problem 
Abstract:
Specific rate consts. k(E) of the photoisomerization of four isotopomers of trans-stilbene, of 4-chloro-(4CS) and 4-methyl-trans-stilbene (4MS), of all-trans-1,4-diphenyl-1,3-butadiene (DPB), and of 4-(dimethylamino)-4'-cyanostilbene (DCS) are represented by conventional RRKM theory, using new ab initio calcns. of excited state frequencies. Data from supersonic beam expts. are reproduced quant. when the barrier heights are fitted to the expts. and activated complex frequencies are taken unchange...    »
 
Keywords:
Density functional theory (B3LYP quant. representation of specific rate consts. k(E) for photoisomerization of diphenylpolyenes) CI (CIS quant. representation of specific rate consts. k(E) for photoisomerization of diphenylpolyenes) Transition state theory (RRKM quant. representation of specific rate consts. k(E) for photoisomerization of diphenylpolyenes) Excited singlet state (S1 quant. representation of specific rate consts. k(E) for photoisomerization of diphenylpolyenes) Isotope effect (deu...    »
 
Congress title:
CAN 137:62959 22-6 Physical Organic Chemistry Institut fuer Physikalische Chemie, Universitaet Goettingen, Goettingen, Germany. Journal 1089-5639 7782-39-0 (Deuterium) Role: CPS (Chemical process), PEP (Physical, engineering or chemical process), PRP (Properties), PYP (Physical process), PROC (Process) (isotope effect; quant. representation of specific rate consts. k(E) for photoisomerization of diphenylpolyenes); 103-30-0; 538-81-8; 1657-50-7; 1860-17-9; 2844-17-9; 5284-44-6; 16341-52-9...    »
 
Journal title:
J. Phys. Chem. A 
Year:
2002 
Journal volume:
106 
Journal issue:
22 
Pages contribution:
5510-5516