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The Frontier Orbital Phase Angles: Novel QSAR Descriptors for Benzene Derivatives, Applied to Phenyl

The Frontier Orbital Phase Angles: Novel QSAR Descriptors for Benzene Derivatives, Applied to Phenyl

  1. trptamene
    A new empirical electronic descriptor, obtained from a molecular orbital calculation and
    applicable to benzene derivatives, is proposed. It is shown that this descriptor, the frontier
    orbital phase angle, correlates very strongly with the pharmacological activity in humans of a
    large series of hallucinogenic phenethylamines. In the largest QSAR study on such hallucinogens
    yet reported, it is demonstrated that the phase of mixing of degenerate frontier
    orbitals of benzene to form the frontier orbitals of the drug results in the best electronic
    descriptor yet found for hallucinogenic activity in phenylalkylamines.

    J. Med. Chem. 1998, 41, 3845-3856