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Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants

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Abstract

The 14N nuclear quadrupolar coupling constants have been calculated for a series of nitrogen containing molecules from ab initio SCF-LCAO-MO wavefunctions built on basis sets of Gaussian type atomic functions. The various nuclear and electronic (from MO's, atoms, basis functions) contributions to the total field gradient have been analyzed and their relation to molecular and electronic structure is discussed.

The effect of the nature of the basis set on the accuracy of the computed field gradients has also been studied.

Résumé

Les constantes de couplage quadrupolaire nucléaire de 14N ont été calculées pour une série de composés azotés à partir de fonctions d'onde ab initio SCF-LCAO-MO (Hartree-Fock) construites sur une base de fonctions atomiques gaussiennes. Les diverses contributions nucléaires et électroniques (provenant des orbitales moléculaires, des atomes, des fonctions atomique de base) au gradient de champ total ont été analysées et reliées aux caractéristiques structurales des molécules considérées.

L'effet de la nature de la base de fonctions atomiques sur la précision des gradients de champs calculés a aussi été étudié.

Zusammenfassung

Die 14N-Kernquadrupol-Kopplungskonstanten sind für eine Reihe von N-haltigen Verbindungen aus ab initio-Wellenfunktionen, die auf Gauß-Orbitalen basieren, berechnet worden. Die einzelnen Kern- und Elektronenbeiträge zum Feldgradienten wurden untersucht und diskutiert, desgleichen der Einfluß des Typus der Basis auf die Genauigkeit der Resultate.

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Authors and Affiliations

  1. Institut de Chimie, 1 rue Blaise Pascal, 67-Strasbourg, France

    E. Kochanski & J. M. Lehn

  2. Laboratoire de Chimie de l'E.N.S., 24 rue Lhomond, 75-Paris 5ème, France

    B. Levy

Authors
  1. E. Kochanski
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  2. J. M. Lehn
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  3. B. Levy
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Additional information

We thank Drs. H. Basch, J. L. Calais, J. F. Harrison and P. Pyykkö for sending us test calculations for checking our program and Drs. H. Basch and G. Berthier for communicating to us the molecular wavefunctions of some of the nitrogen containing heterocycles.

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Kochanski, E., Lehn, J.M. & Levy, B. Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants. Theoret. Chim. Acta 22, 111–129 (1971). https://doi.org/10.1007/BF00537620

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