ISSN:
0884-3996
Keywords:
dioxetanes
;
thermolysis
;
quantum chemistry
;
excited states
;
chemiluminescence
;
Chemistry
;
Biochemistry and Biotechnology
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Biology
,
Chemistry and Pharmacology
Notes:
Energy diagrams, changes of geometry and bond orders were calculated semi-empirically for the thermolysis of 1,2-dioxetane. Stretching of the O-O bond, then of the C-C bond and distortion of the whole quadrangular structure make major, but different, contributions to the reaction coordinate on the path to formaldehyde. The activation barrier represents a vast region where the gaps between the ground and excited states are small, and this favours horizontal radiationless transitions leading to the excitation of a product. The results show that semi-empirical calculations may help to provide better insight into the nature and mechanism of the chemiluminescence excitation. © 1998 John Wiley & Sons, Ltd.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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