Abstract
The 14N chemical shifts of the series NO −2 , NO −3 , NO +2 , CN−, N −3 , and NH +4 have been calculated using CNDO molecular orbitals. The required average energies ΔE were obtained by a simple virtual orbital method. The electronic spectra of the nitrite, nitrate and cyanide ions are discussed.
Zusammenfassung
Die chemischen Verschiebungen des 14N werden für die Reihe NO −2 , NO −3 , NO −3 , CN−, N −3 und NH +4 mit CNDO-Molekülorbitalen berechnet. Die benötigten mittleren Energien ΔE werden mit einer einfachen Virtual-Orbital-Methode erhalten. Die Elektronenspektren der Nitrit-, Nitrat- und Cyanidionen werden diskutiert.
Résumé
Les déplacements chimiques 14N dans la série: NO −2 , NO −3 , NO +2 , CN−, N −3 et NH +4 ont été calculés en utilisant des orbitales moléculaires CNDO. Les énergies moyennes ΔE nécessaires ont été obtenues par une simple méthode à orbitale virtuelle. Les spectres électroniques des ions nitrite, nitrate et cyanure sont discutés.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Bloor, J. E., and D. L. Breen: J. physic. Chem. 72, 716 (1968).
Clementi, E.: Tables of atomic functions. International Business Machines Corporation 1965.
Emsley, J. W., J. Feeney, and L. H. Sutcliffe: High resolution nuclear magnetic resonance spectroscopy. 2, pp. 1031–1041. London: Pergamon Press 1966.
- J. chem. Soc.(London) A 1968, 1387.
- J. chem. Soc.(London) A 1968, 2018, 2735.
Gil, V. M. S., and J. N. Murrell: Trans. Faraday Soc. 60, 248 (1964).
Karplus, M., and J. A. Pople: J. chem. Physics 38, 2803 (1963).
Kent, J. E., and L. Wagner: J. chem. Physics 44, 3530 (1966).
Kroto, H., and D. Santry: J. chem. Physics 47, 792 (1967).
Kuznesof, P. M., and D. F. Shriver: J. Amer. chem. Soc. 90, 1683 (1968). Ph. D. thesis of P. M. Kuznesof, Northwestern University, 1967.
McEwen, K. L.: J. chem. Physics 32, 1801 (1961).
Mulliken, R. S., and C. A. Rieke: Rep. Progr. Physics 8, 231 (1941).
Pople, J. A.: Molecular Physics 7, 301 (1964).
—, D. P. Santry, and G. A. Segal: J. chem. Physics 43, S 129, S 136 (1965).
Sayre, E.: J. chem. Physics 31, 73 (1959).
Strickler, S. J., and M. Kasha: J. Amer. chem. Soc. 85, 2899 (1963).
— —: Molecular orbitals in chemistry, physics, and biology, Per-Olov Löwden, ed. New York: Academic Press 1964.
Sutton, L. E., editor, Special Publication No. 11, The Chemical Society (Burlington House, London, 1958 and No. 18, Supplement, 1965).
Witanowski, M.: Tetrahedron 23, 4299 (1967).
—: J. Amer. chem. Soc. 90, 5683 (1968).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Hendrickson, D.N., Kuznesof, P.M. CNDO calculations: Electronic spectra and nitrogen-14 N.M.R. shielding constants for some small nitrogen ions. Theoret. Chim. Acta 15, 57–62 (1969). https://doi.org/10.1007/BF00526465
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00526465