Journal ArticleDOI
Deuteron Quadrupole Coupling Constants in Deuterocarbons
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In this article, the dependence of the deuteron quadrupole coupling constant (DQCC) on the nature of hybridization of carbon in deuterocarbons is examined in detail.Abstract:
The dependence of the deuteron quadrupole coupling constant (DQCC) on the nature of hybridization of carbon in deuterocarbons is examined in detail. A simple molecular orbital description of the C–D fragment, with various effective nuclear charges on carbon, is used. The calculated values are shown to be comparable to experimental results and other theoretical models which treat the entire molecules rather than simply the C–D fragment. It is shown that DQCC(sp) > DQCC(sp2) > DQCC(sp3) which may be attributed to the fact that the nuclear contribution to the electric field gradient decreases faster than the electronic part in the series sp, sp2, sp3. A collection of experimental data, establishing the same trend obtained theoretically, is presented including new deuterium NMR results on phenylacetylene‐d and ferrocene‐d10.read more
Citations
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Journal ArticleDOI
Deuteron Quadrupole Coupling Constants in Three Solid Deuterated Paraffin Hydrocarbons: C2D6, C4D10, C6D14
L. J. Burnett,B. H. Muller +1 more
Journal ArticleDOI
Measurement of the Quadrupole Coupling Constant and Asymmetry Parameter of the Ring Deuterons in Several Deuterated Benzene Derivatives
R. G. Barnes,J. W. Bloom +1 more
TL;DR: In this article, the ring deuteron quadrupole coupling tensor was measured in simple deuterated benzene derivatives, i.e., benzene, toluene, ethylbenzene, as well as naphthalene, pyridine, and cyclohexane, using polycrystalline specimens at 77°K and in a magnetic field strength of 24 kOe.
Journal ArticleDOI
Dynamics of amino acid side chains in membrane proteins by high field solid state deuterium nuclear magnetic resonance spectroscopy. Phenylalanine, tyrosine, and tryptophan.
TL;DR: These results, in conjunction with those obtained using [gamma-2H6]valine-labeled bacteriorhodopsin, indicate the rather rigid nature of amino acid side chains in the H. halobium purple membrane.
Journal ArticleDOI
Nuclear relaxation and molecular properties
J.P. Kintzinger,J.M. Lehn +1 more
TL;DR: In this article, the quadrupolar relaxation of the nitrogen nucleus has been studied in organic nitro compounds of the type X-NO2 (with X = C, N, O).
References
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Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
TL;DR: In this article, the authors define a set of generalized density matrices for the Hermitean density matrix of order $k, which is further antisymmetric in each set of these indices.
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Determination of Electronic Structure of Molecules from Nuclear Quadrupole Effects
TL;DR: In this article, it was shown that this variation of electric field is usually simply related to the molecular electronic structure, being primarily dependent on the way in which valence electrons fill the lowest energy p-type orbits.
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Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules
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The evaluation of integrals occurring in the theory of molecular structure. Parts I & II
TL;DR: In this article, a new technique is developed for evaluating the integrals which occur in molecular theory, based on the expansion of exponentials in terms of the so-called £ functions.
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NMR Studies of Some Liquid Crystal Systems
TL;DR: In this article, results of NMR studies on nematogens based on azoxy and carboxylic compounds are presented, and the use of nematic phases as ordering matrices for molecules such as benzene, toluene, naphthalene, and stilbene are discussed.