Skip to main content
SpringerLink
Log in

Self consistent field molecular orbital calculation for pyrrole

  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

The electronic structure and spectrum of pyrrole have been studied using the semiempirical LCAO SCF MO method. With configuration interaction included, low excited singlet states are calculated to occur at 5.98 ev, 6,74 ev, 7,33 ev, and 8,20 ev, in good agreement with the experimental values of about 5.88 ev, 6.77 ev, and 7,21 ev. The dipole moment of the molecule is calculated to 1.84 D, to be compared with the experimental value 1.80 D. Tables of coreattraction integrals for combinations of carbon and nitrogen atoms are presented.

Zusammenfassung

Elektronenstruktur und -spektrum des Pyrrols wurden nach, der halbempirischen LCAO SCF MO-Methode untersucht. Unter Einschluß der Konfigurationenwechselwirkung wurden niedrigliegende angeregte Singulettniveaus bei 5,98, 6,74, 7,33 und 8,20 eV (über dem Grundzustand) errechnet, in guter Übereinstimmung mit den experimentellen Werten von etwa 5,88, 6,77 und 7,21 eV. Das Dipolmoment des Moleküls ergibt sich zu 1,84 D, bei einem experimentellen Wert von 1,80 D.Tabellen von (sphärischen) Rumpf-Elektron-Integralen für alle vier Kombinationen von C und N werden angegeben.

Résumé

La structure et le spectre électroniques du pyrrole ont été étudiés à l'aide de la méthode sémiempirique LCAO SCF MO. L'interaction de configurations inclue, le calcul donne des états excités à 5,98, 6,74, 7,33 et 8,20 eV (au-dessus de l'état fondamental), en bon accord avec les valeurs expérimentales de 5,88, 6,77 et 7,21 eV. Le moment dipolaire calculé de la molécule est 1,84 D, l'expérience donnant 1,80 D. Des tables d'intégrales d'attraction entre un coeur sphérique et un électron d'un autre atome sont données pour les quatre combinaisons d'atomes C et N.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

Literature

  1. Bak, B., D. Christensen, L. Hansen and J. Rastrup-Andersen: J. chem. Physics 24, 720 (1956).

    Google Scholar 

  2. Brown, R. D., and M. L. Heffernan: Trans. Faraday Soc. 54, 757 (1958).

    Google Scholar 

  3. — —: Australian J. Chem. 12, 319 (1959).

    Google Scholar 

  4. — —: Australian J. Chem. 12, 554 (1959).

    Google Scholar 

  5. Goeppert-Mayer, M., and A. L. Sklar: J. chem. Physics 6, 645 (1938).

    Google Scholar 

  6. Hamano, H., and H. F. Hameka: Tetrahedron 18, 985 (1962).

    Google Scholar 

  7. Jaffé, H. H., and M. Orchin: Theory and Applications of Ultraviolet Spectroscopy. New York: John Wiley and Sons, Inc. 1962.

    Google Scholar 

  8. Mataga, N., and K. Nishimoto: Z. physik. Chem. (Frankfurt) 13, 140 (1957).

    Google Scholar 

  9. McWeeny, R., and T. Peacock: Proc. physic. Soc. (London) A 70, 41 (1957).

    Google Scholar 

  10. Mulliken, R. S., and C. A. Rieke: Repts. Progr. in Phys. 8, 231 (1941).

    Google Scholar 

  11. Paoloni, L.: Nuovo Cimento 4, 410 (1956).

    Google Scholar 

  12. Pariser, R., and R. G. Parr: J. chem. Physics 21, 767 (1953).

    Google Scholar 

  13. Pare, R. G., and B. L. Crawford: J. chem. Physics 16, 1049 (1948).

    Google Scholar 

  14. Platt, J. R., and H. B. Klevens: Rev. mod. Physics 16, 182 (1944).

    Google Scholar 

  15. Roothaan, C. C. J.: Rev. mod. Physics 23, 61 (1951).

    Google Scholar 

  16. Wesson, L. G.: Tables of Electric Dipole Moments. Cambridge, Massachusetts: Technology Press, MIT 1948.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Chemical Laboratory IV, H. C. Ørsted Institute, University of Copenhagen, Copenhagen, Denmark

    J. P. Dahl & Aage E. Hansen

Authors
  1. J. P. Dahl
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Aage E. Hansen
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Dahl, J.P., Hansen, A.E. Self consistent field molecular orbital calculation for pyrrole. Theoret. Chim. Acta 1, 199–205 (1963). https://doi.org/10.1007/BF00526871

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00526871

Keywords

Search

Navigation