Ab initio calculations
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The matrix-isolated ethylene-bromine complex (1) and the cyclopropene-bromine complex (8) have been chosen to examine which ab initio method (MP2 or BLYP) is more suitable to calculate the IR spectra and structures of π complexes. In addition the photochemistry of 1 and 8 has been investigated and the mechanism of the photochemically induced reactions is discussed.
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