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Intra- and Intermolecular Electrial Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red pectroscopic Parameters from Ab Initio Calculation and Experiment: From CO to Proteins

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Nuclear Magnetic Shieldings and Molecular Structure

Part of the book series: NATO ASI Series ((ASIC,volume 386))

Abstract

We examine the role of electrostatic influences on chemical shifts, quadrupole couplings, and vibrational frequencies in proteins as well as small prototype molecules. The goal is to test the notion that the primary change in electronic structure is that of electrical polarization. It is shown that the effects of these interactions on molecular properties are accurately determined by properties which can be calculated by analytical differentiation at the SCF level with Derivative Hartree-Fock (DHF) theory. Several applications of this model are compared with experiment.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Indiana University-Purdue University at Indianapolis, 1125 East 38th Street, Indianapolis, IN, 46205, USA

    Joseph D. Augspurger & Clifford E. Dykstra

  2. Department of Chemistry, University of Illinois at Urbana-Champaign, 505 South Mathews Avenue, Urbana, IL, 61801, USA

    Eric Oldfield & John G. Pearson

Authors
  1. Joseph D. Augspurger
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  2. Clifford E. Dykstra
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  3. Eric Oldfield
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  4. John G. Pearson
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Editor information

Editors and Affiliations

  1. Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland, USA

    J. A. Tossell

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Augspurger, J.D., Dykstra, C.E., Oldfield, E., Pearson, J.G. (1993). Intra- and Intermolecular Electrial Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red pectroscopic Parameters from Ab Initio Calculation and Experiment: From CO to Proteins. In: Tossell, J.A. (eds) Nuclear Magnetic Shieldings and Molecular Structure. NATO ASI Series, vol 386. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1652-7_4

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  • DOI: https://doi.org/10.1007/978-94-011-1652-7_4

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4722-7

  • Online ISBN: 978-94-011-1652-7

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