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    THE ANGULAR DEPENDENCE OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS IN COMPOUNDS WHICH MODEL THE PEPTIDE BACKBONE (POLYPEPTIDES, LACTAMS).

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    Author
    KAO, LUNG-FA.
    Issue Date
    1983
    Keywords
    Coupling constants.
    Peptides.
    Advisor
    Barfield, Michael
    
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    Publisher
    The University of Arizona.
    Rights
    Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
    Abstract
    Because polypeptides present a repeating sequence of amide bonds, lactams provide good model compounds for investigating the angular dependencies of coupling constants over a range of rigid conformations. A number of ¹³C labeled lactams were synthesized to cover a range of dihedral angles; experimental and theoretical carbon-carbon and carbon-hydrogen coupling constants were obtained to give the relationships between the vicinal coupling constants ³J[C(O)-N-C-C], ³J[C(O)-N-C-H] and dihedral angle φ. Vicinal ¹³C-¹³C coupling constants for dihedral angles in the range of 90° to 180° were obtained unambiguously from the coupling between the carbonyl and carbons in the side chains of lactams. However, due to coupling via multiple paths, vicinal ¹³C-¹³C coupling constants for dihedral angles ranging from 0° to 90° were estimated by excluding the contributions from the geminal ²J[C(O)-C-C] or vicinal ³J[C(O)-C-C-C] couplings in the lactam rings. The experimental and theoretical results show that the angular dependence of vicinal ¹³C-¹³C coupling constants do not follow a simple Karplus type relationship, especially at small dihedral angles. It was found that geminal ²J[C(O)-N-C] were small ( < 0.3 Hz). However, the ²J[C(O)-N-C] in the cis arrangement are shifted to about 2.2 Hz in N-methyl substituted lactams while in the trans arrangement the values are about 4.4 Hz. Geminal ¹³C-¹³C coupling constants ²J[(C(O)-N-C)] also provide a useful tool in stereochemical studies.
    Type
    text
    Dissertation-Reproduction (electronic)
    Degree Name
    Ph.D.
    Degree Level
    doctoral
    Degree Program
    Chemistry
    Graduate College
    Degree Grantor
    University of Arizona
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    Dissertations

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