Abstract
AbstractThe experimental results of the photochemical transformation of purine, adenine, hypoxanthine and caffeine were tested by using two different sets of parameters in the HMO formalism. Net charges and bond orders are in accord with the photochemical reactivities of caffeine and purine, while for the other cpds. examined the agreement is less satisfactory. The perturbation index ASP (atom âselfâpolarisability) gives a good estimate of the reaction site, while predictions with Fukui's frontier orbital theory are less adequate.
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