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  • 1
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Semiempirical calculations of the α-2 receptor antagonist, Idazoxan, its methoxy derivative, and their respective cations and anions revealed the most stable conformers were significantly affected by electrostatic interactions. These studies showed the importance of the intramolecular electrostatic interactions between the oxygen of the benzodioxane ring and the nitrogens of the imidazoline ring in determining the global minima of these molecules. The NH bond of the imidazoline ring was attracted to the dioxane oxygen and caused the imidazoline ring to rotate to a position allowing close proximity of these groups. Favorable interactions between the oxygens and the imidazoline stabilized the axial conformer, whereas unfavorable interactions increased the stability of the equatorial isomer. AM1 and PM3 calculations sometimes predicted different global minimum conformers, indicating the need for caution in reliance on either method, particularly when hydrogen bonds play an important role in determining the structure. © 1992 John Wiley & Sons, Inc.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
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