An AM1 study of allantoin

作者: M.K. Shukla , P.C. Mishra

DOI: 10.1016/0166-1280(93)87028-C

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摘要: Abstract The ground state geometry of allantoin has been studied using the AM1 method and electronic transitions calculated CNDO/s-CI method. calculation predicts that three different conformations can occur in solutions; most stable conformation is agreement with observed by crystallography. molecule shown to absorb vacuum UV region. occurrence human tissues presence calcium ions known cause Reye's syndrome. favourable site binding found electrostatic potential mapping.

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