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HMO Treatment of Photochemical Reactions of Some Purine Derivatives
Author(s) -
Neiman Z.
Publication year - 1971
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197100020
Subject(s) - chemistry , purine , hypoxanthine , computational chemistry , purine metabolism , caffeine , photochemistry , organic chemistry , enzyme , medicine , endocrinology
The 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 ‐self‐polarisability) gives a good estimate of the reaction site, while predictions with Fukui's frontier orbital theory are less adequate.