Skip to main content
SpringerLink
Log in

Quantum-chemical study of chlorophosphoranes: III. Structure of the molecules of the series (X,X′) a P(Cl3) e . Mutual influence of axial and equatorial substituents

  • Published:
Russian Journal of General Chemistry Aims and scope Submit manuscript

Abstract

Quantum-chemical calculations by the methods RHF/6-31G(d) and MR2/6-31G(d) of a series of chlorophosphoranes (X,X′) a P(Cl3) e with complete optimization of their geometry were performed. The results of the calculations were used to estimate 35Cl NQR frequencies and asymmetry parameters of the electric field gradient at the 35Cl nuclei of these molecules. From the results of calculations using RHF/6-31G(d) method with partial geometry optimization and experimental data on 35Cl NQR the lengths of the bonds of central P atom of the compounds in solid state were found. Mutual influence of axial and equatorial substituents was revealed. As in other chlorophosphoranes, the decrease in the length of axial or equatorial P-Cl bonds leads to the decrease in NQR frequencies of axial and equatorial chlorine atoms, respectively.

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. Feshin, V.P. and Feshina, E.V., Zh. Obshch. Khim., 2009, vol. 79, no. 100, p. 1626.

    Google Scholar 

  2. Kyuntsel’, I.A. and Soifer, G.B., Katalog spektrov YaKR 35Cl soedinenii fosfora, soderzhashchikh svyaz’ P-Cl (Catalogue of 35Cl NMR Spectra of the Phosphorus Compounds Containing a P-Cl Bond), part 1, Tomsk Unv., Perm’ Branch, 1991.

    Google Scholar 

  3. Das, T.P. and Hahn, E.L., Nuclear Quadrupole Resonance Spectroscopy, New York: Acad. Press, 1958.

    Google Scholar 

  4. Feshin, V.P. and Konshin, M.Yu., Z. Naturforsch. A, 1996, vol. 51, p. 549.

    CAS  Google Scholar 

  5. Feshin, V.P. and Feshina, E.V., Z. Naturforsch. A, 2000, vol. 55, p. 555.

    CAS  Google Scholar 

  6. Feshin, V.P., Elektronnye effekty v organicheskikh i elementoorganicheskikh molekulakh (Electronic Effects in Organic and Organoelement Molecules), Yekaterinburg: Ural. Otd., Ross. Akad. Nauk, 1977.

    Google Scholar 

  7. Feshin, V.P., Geminal’noe vzaimodeistvie v organicheskoi i elementoorganicheskoi khimii (Geminal Interaction in Organic and Organoelement Chemistry), Yekaterinburg: Ural. Otd., Ross. Akad. Nauk, 2009.

    Google Scholar 

  8. Schlyapnikov, D.B. and Feshin, V.P., Z. Naturforsch. A, 2002, vol. 57, p. 974.

    Google Scholar 

  9. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., and Pople, J.A., Gaussian 03, Revision D.1, Gaussian, Inc. Wallingford, CT, 2005.

    Google Scholar 

  10. Feshin, V.P., Dolgushin, G.V., Voronkov, M.G., Timokhin, B.V., Dmitriev, V.K., Dmitriev, V.I., Vengel’nikova, V.N., Sapozhnikov, Yu.E., and Yasman, Ya.B., Dokl. Akad. Nauk SSSR, 1981, vol. 261, no. 2, p. 436.

    CAS  Google Scholar 

  11. Feshin, V.P., Dolgushin, G.V., Lazarev, I.M., Sapozhnikov, Yu.E., Yasman, Ya.B., and Voronkov, M.G., Dokl. Akad. Nauk SSSR, 1988, vol. 300, no. 5, p. 1181.

    CAS  Google Scholar 

  12. Buslaev, Yu.A., Kravchenko, E.A., Morgunov, V.G., Burtsev M.Yu., Feshin, V.P., Dolgushin, G.V., Lazarev, I.M., and Voronkov, M.G., Dokl. Akad. Nauk SSSR, 1988, vol. 301, no. 6, p. 1408.

    CAS  Google Scholar 

  13. Feshin, V.P. and Voronkov, M.G., Z. Naturforsch. A, 1990, vol. 45, p. 213.

    CAS  Google Scholar 

  14. Feshin, V.P., Main Group Metal Chem., 1993, vol. 16, no. 6, p. 377.

    CAS  Google Scholar 

  15. Feshin, V.P. and Feshina, E.V., Zh. Obshch. Khim., 2009, vol. 79, no. 8, p. 1277.

    Google Scholar 

  16. Feshin, V.P. and Feshina, E.V., Zh. Obshch. Khim., 2009, vol. 79, no. 10, p. 1621.

    Google Scholar 

  17. Holmes, R.R., Carter, R.P. and Peterson, G.E., Inorg. Chem., 1964, vol. 3, no. 12, p. 1748.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, ul. Akademika Koroleva 3, Perm’, 614013, Russia

    V. P. Feshin & E. V. Feshina

Authors
  1. V. P. Feshin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. E. V. Feshina
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to V. P. Feshin.

Additional information

Original Russian Text © V.P. Feshin, E.V. Feshina, 2009, published in Zhurnal Obshchei Khimii, 2009, Vol. 79, No. 10, pp. 1631–1635.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Feshin, V.P., Feshina, E.V. Quantum-chemical study of chlorophosphoranes: III. Structure of the molecules of the series (X,X′) a P(Cl3) e . Mutual influence of axial and equatorial substituents. Russ J Gen Chem 79, 2126–2130 (2009). https://doi.org/10.1134/S1070363209100090

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070363209100090

Keywords

Search

Navigation