Skip to main content
SpringerLink
Log in

Ab initio study of aniline and n-propylamine associates with nitrobenzene and m-cresol

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

An ab initio (6-31G**) study of binary associates of aniline and n-propylamine with nitrobenzene and m-cresol has been carried out. The structures corresponding to the total energy minimum of the system have been found for the associates, and their geometrical and energy characteristics have been determined. Basic types of intermolecular interactions have been established, and their effects on the reactivity of the amino group have been investigated.

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. A. Novakov, B. S. Orlinson, and E. A. Zauer, Dokl. Ross. Akad. Nauk, 360, No.6, 779–781 (1998).

    Google Scholar 

  2. S. S. Novikov, A. P. Khardin, Ya. S. Vygotskii, et al., Vysokomolek. Soedin., Ser. B, 22, No.9, 678–681 (1980).

    Google Scholar 

  3. P. K. Chowdhury, Chem. Phys. Lett., 319, No.56, 501–506 (2000).

    Google Scholar 

  4. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., No. 14, 1347–1363 (1993).

  5. V. I. Minkin, B. Ya. Simkin, and R. M. Minyaev, Theory of Molecular Structure [in Russian], Phoenix, Rostov-on-Don (1997).

    Google Scholar 

  6. B. Ya. Simkin and I. I. Sheikhet, Quantum-Chemical and Statistical Theory of Solutions. Computational Methods and Their Applications [in Russian], Khimiya, Moscow (1989).

    Google Scholar 

  7. I. O. Kulago, “Using the anharmonic molecular model for calculating bond dissociation energies in polyatomic molecules and for predicting the reactivity of diamines from the adamantane series,” Chemical Sciences Candidate’s Dissertation, Volgograd (1998).

Download references

Author information

Authors and Affiliations

  1. Volgograd State Technical University, Volgograd

    I. A. Novakov, V. V. Korolkov & A. I. Pavlyuchko

  2. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Moscow

    B. S. Orlinson & L. A. Gribov

Authors
  1. I. A. Novakov
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. V. Korolkov
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. A. I. Pavlyuchko
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. B. S. Orlinson
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. L. A. Gribov
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Original Russian Text Copyright © 2004 by I. A. Novakov, V. V. Korolkov, A. I. Pavlyuchko, B. S. Orlinson, and L. A. Gribov

Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 595–601, July–August, 2004.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Novakov, I.A., Korolkov, V.V., Pavlyuchko, A.I. et al. Ab initio study of aniline and n-propylamine associates with nitrobenzene and m-cresol. J Struct Chem 45, 563–569 (2004). https://doi.org/10.1007/s10947-005-0030-9

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10947-005-0030-9

Keywords

Search

Navigation