Skip to main content
SpringerLink
Log in

Theoretical study of the electronic spectrum of carbonyl cyanide

  • Commentationes
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

The ground state properties of carbonyl cyanide and the energies of the electronic transitions are determined by means of the CNDO/2 and CNDO/CI methods respectively. The calculated results are correlated with the observed electronic spectra and assignments are suggested for some previously unassigned transitions. The bonding and delocalization of the π electrons of the ground and excited states of the molecule are discussed through an analysis of the molecular orbitals and charge density distributions.

Zusammenfassung

Die Eigenschaften des Grundzustandes von Carbonylcyanide und die Energie von elektronischen Übergängen werden mit Hilfe der Methoden CNDO/2 und CNDO/CI bestimmt. Die berechneten Ergebnisse werden mit dem beobachteten Elektronenspektrum korreliert; für einige bisher nicht klassifizierte Übergänge werden Zuordnungen vorgeschlagen. Die Bindung und Delokalisierung der π-Elektronen des Grundzustandes und der angeregten Zustände werden mit Hilfe einer Analyse der MO's und der Ladungsverteilung diskutiert.

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

References

  1. Kemula,W., Wierzchowski,K.L.: Roczniki Chem. 27, 524 (1953).

    CAS  Google Scholar 

  2. Prochorow,J., Tramer,A., Wierzchowski,K.L.: J. molecular Spectroscopy 19, 45 (1966).

    Article  CAS  Google Scholar 

  3. Duncan,A.B.F., Whitlock,R.F.: Spectrochim. Acta [London] 27 A, 2539 (1971).

    Article  Google Scholar 

  4. Pople,J.A., Santry,D.P., Segal,G.A.: J. chem. Physics 43, S 29 (1965).

    Article  Google Scholar 

  5. Pople,J.A., Segal,G.A.: J. chem. Physics 43, S 136 (1965).

    Article  Google Scholar 

  6. Pople,J.A., Segal,G.A.: J. chem. Physics 44, 3289 (1966).

    Article  CAS  Google Scholar 

  7. Santry,D.P., Segal,G.A.: J. chem. Physics 47, 158 (1967).

    Article  CAS  Google Scholar 

  8. Del Bene,J., Jaffé,H.H.: J. chem. Physics 48, 1807 (1968); 48, 4050 (1968); 49, 1221 (1968); 50, 1126 (1969).

    Article  Google Scholar 

  9. Pariser,R., Paar,R.G.: J. chem. Physics 21, 466; 21, 767 (1953).

    Article  CAS  Google Scholar 

  10. Mataga,N., Nishimoto,K.: Z. physik. Chem. 13, 140 (1957).

    Article  CAS  Google Scholar 

  11. King,G.W., van Putten,A.A.G.: J. molecular Spectroscopy 42, 514 (1972).

    Article  CAS  Google Scholar 

  12. Lees,R.M.: Canad. J. Physics 49, 367 (1970).

    Article  Google Scholar 

  13. Mulliken,R.S.: J. chem. Physics 23, 1997 (1955).

    Article  Google Scholar 

  14. Berthier,G., Pullman,B., Pontis,J.: J. Chim. physique 49, 367 (1952).

    CAS  Google Scholar 

  15. Bates,J.B., Smith,W.H.: Spectrochim. Acta 26 A, 455 (1970).

    Article  Google Scholar 

  16. Wiberg,K.B.: Tetrahedron 24, 1083 (1968).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada

    Charles H. Warren & Chorman Ching

Authors
  1. Charles H. Warren
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Chorman Ching
    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

Warren, C.H., Ching, C. Theoretical study of the electronic spectrum of carbonyl cyanide. Theoret. Chim. Acta 30, 1–8 (1973). https://doi.org/10.1007/BF00527631

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00527631

Keywords

Search

Navigation