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On the electronic structure of N2H2. A possible triplet ground state in diazines

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Abstract

Within the frame of closed-shell and restricted open-shell ab initio SCF calculations 1,1-dihydrodiazine H2N=N has a triplet ground state, 3A2. This result, though not unsuspected from simple valence theory, is critically discussed and possible chemical implications are briefly mentioned.

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References

  1. Walsh,A.D.: J. Chem. Soc. 1953, 2288

  2. Wheland,G. W., Chen,P. S. K.: J. Chem. Phys. 24, 67 (1956)

    Google Scholar 

  3. Robin,M. B., Hart,R. R., Kuebler,N. A.: J. Am. Chem. Soc. 89, 1564 (1967)

    Google Scholar 

  4. Wong,D. P., Fink,W. H., Allen,L. C.: J. Chem. Phys. 52, 6291 (1970)

    Google Scholar 

  5. Tinland,B.: Spectrosc. Lett. 3, 51 (1970)

    Google Scholar 

  6. Bespalov,V. Y.: Dokl. Akad. Nauk SSR 200, 99 (1971)

    Google Scholar 

  7. Haselbach,E., Heilbronner,E.: Helv. Chim. Acta 53, 684 (1970)

    Google Scholar 

  8. Kuhn,J., Hug,W., Geiger,R., Wagniℰe,G.: Helv. Chim. Acta 54, 2260 (1971)

    Google Scholar 

  9. Woodward,R. B., Hoffmann,R.: Angew. Chem. Intern. Ed. Engl. 8, 781 (1969)

    Google Scholar 

  10. Lemal,D. M., McGregor,S. D.: J. Am. Chem. Soc. 88, 1335 (1966)

    Google Scholar 

  11. Freeman,J. P., Graham,W. H.: J. Am. Chem. Soc. 89, 1761 (1967)

    Google Scholar 

  12. Rosengren,K., Pimentel,G. C.: J. Chem. Phys. 43, 507 (1965)

    Google Scholar 

  13. Trombetti,A.: Canad. J. Phys. 46, 1005 (1968)

    Google Scholar 

  14. Bondybey,V. E., Nibler,J. W.: Chem. Phys. 58, 2125 (1973)

    Google Scholar 

  15. Roothaan,C. C. J.: Rev. Mod. Phys. 32, 179 (1960)

    Google Scholar 

  16. Gilchrist,T. L., Rees,C. W.: Carbenes, nitrenes, and arynes. London: Nelson 1969

    Google Scholar 

  17. Clementi,E., Mehl,J.: IBMOL-5 program user's guide, IBM research, RJ 889,1971

  18. Clementi,E., Mehl,J.: IBMOL-5 quantum chemical concepts and algorithms, IBM research, RJ 883, 1971, and private communication

  19. Wratten,R. J.: Chem. Phys. Letters 1, 667 (1968)

    Google Scholar 

  20. Hug,W., Kühn,J., Seibold,K., Labhart,H., Wagnière,G.: Helv. Chim. Acta 54, 1451 (1971)

    Google Scholar 

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Authors and Affiliations

  1. Institute of Physical Chemistry of the University of Zurich, Switzerland

    G. Wagnière

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  1. G. Wagnière
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The ab initio calculations were performed at the IBM Research Center, San Jose, California.

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Wagnière, G. On the electronic structure of N2H2. A possible triplet ground state in diazines. Theoret. Chim. Acta 31, 269–274 (1973). https://doi.org/10.1007/BF00526516

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  • DOI: https://doi.org/10.1007/BF00526516

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