Abstract
An additive scheme with 11 constants is derived from the coefficients of characteristic polynomials (CCPs) of adjacency matrix A of irregular molecular graphs (IMG) for molecules that contain a bivalent heteroatom -SH or -OH at the beginning of the chain. The structural significance of the CCPs to adjacency matrix A′ is established. Our formula is used to calculate the enthalpies of formation Δf H ○liq 298K of liquid alkanethiols (mercaptanes) C n H2n + 1SH and Δf H ○liq 298K of liquid saturated monoalcohols C n H2n + 1OH that remain unstudied experimentally.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
V. M. Smolyakov, Calculational Methods in Physical Chemistry (Kalinin, 1988), p. 39 [in Russian].
D. Yu. Nilov, D. V. Sokolov, and V. M. Smolyakov, in Physical Chemistry of Polymers. Synthesis, Properties, and Application, Collection of Scientific Articles (Tversk. Gos. Univ., Tver, 2005), No. 11, p. 134 [in Russian].
V. M. Smolyakov, in Surfactant Substances. Synthesis, Properties, Application, Collection of Scientific Articles (Tversk. Gos. Univ., Tver, 1991), p. 134 [in Russian].
D. Yu. Nilov, T. N. Konova, and N. N. Barinova, in Proceedings of the 4th Scientific Conference of Students and PostDocs of Chemical Dep. of Tver State Univ. (Tver. Gos. Univ., Tver, 2005), p. 46.
T. Yu. Yakovleva, D. Yu. Nilov, and A. A. Sakharova, in Proceedings of the 4th Scientific Conference of Students and PostDocs of Chemical Dep. of Tver State Univ. (Tver. Gos. Univ., Tver, 2005), p. 13.
D. Yu. Nilov and V. M. Smolyakov, in Proceedings of the 17th International Conference on Chemical Thermodynamics in Russia (Kazan, 2009), Vol. 2, p. 468.
D. Yu. Nilov, V. V. Grebeshkov, and V. M. Smolyakov, in Proceedings of the All-Russia Scientific Conference of Young Scientists on Chemistry under the Sign of “Sigma.” Research, Innovation, Technology, Omsk, May 19–23, 2008, p. 169.
V. M. Smolyakov and D. Yu. Nilov, Vestn. Tver. Univ., No. 39 (9), 79 (2009).
D. R. Lide, Handbook of Chemistry and Physics, 89th ed. (CRC Press, Boca Raton, FL, 2009), p. 5.
J. D. Cox and G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic, London, 1970), Ch. 7, p. 550.
V. M. Smolyakov, M. G. Vinogradova, Yu. G. Papulov, et al., Zh. Fiz. Khim. 69, 164 (1995).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.M. Smolyakov, D.Yu. Nilov, V.V. Grebeshkov, 2013, published in Zhurnal Fizicheskoi Khimii, 2013, Vol. 87, No. 7, pp. 1202–1207.
Rights and permissions
About this article
Cite this article
Smolyakov, V.M., Nilov, D.Y. & Grebeshkov, V.V. Correlation between the properties of a compound and the polynomial coefficients of a molecular Graph’s adjacency matrix. Russ. J. Phys. Chem. 87, 1180–1185 (2013). https://doi.org/10.1134/S0036024413070297
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024413070297