Abstract
The article concerns the problem of selection of topological molecular descriptors to be used in constructing mathematical models of structure—property relationships for hydrocarbons. A new method of solving this problem is proposed. The approach involves construction of parameter-dependent basis topological descriptors and selection of the descriptors suitable for constructing particular models. A qualitative substantiation of the method proposed is given and some examples of its application to modeling of the structure—property relationships for hydrocarbons are presented.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. I. Stankevich I. V. Stankevich N. S. Zefirov (1988) Usp. Khim. 57 337
O. A. Raevskii (1999) Usp. Khim. 68 555
M. Randić (1992) J. Chem. Inf. Comput. Sci. 32 686
M. Randić (1992) J. Chem. Educ. 69 713
M. Randić (1992) J. Chem. Inf. Comput. Sci. 32 57
A. K. Dewdney (1970) Aequat. Math. 4 326
I. I. Baskin M. I. Skvortsova I. V. Stankevich N. S. Zefirov (1995) J. Chem. Inf. Comput. Sci. 35 527
M. Randić (1991) New J. Chem. 15 517
M. I. Skvortsova K. S. Fedyaev I. I. Baskin V. A. Palyulin N. S. Zefirov (2002) Dokl. Akad. Nauk 382 645
D. Cvetković M. Doob H. Sachs (1980) Spectra of Graphs. Theory and Applications Academic Press New York
M. Randić (1975) J. Am. Chem. Soc. 97 6609
I. V. Stankevich M. I. Skvortsova N. S. Zefirov (1992) Dokl. Akad. Nauk 324 133
S. S. Tratch M. I. Stankevitch N. S. Zefirov (1990) J. Comput. Chem. 11 899
A. T. Balaban D. Ciubotariu M. Medeleanu (1991) J. Chem. Inf. Comput. Sci. 31 517
O. Ivanciuc (2001) Rev. Roum. Chim. 46 129
D. E. Needham I. C. Wei R. G. Seybold (1988) J. Am. Chem. Soc. 110 4186
A. A. Gakh E. G. Gakh B. G. Sumpter D. W. Noid (1994) J. Chem. Inf. Comput. Sci. 34 832
R. D. Obolentsev (1953) Fizicheskie konstanty uglevodorodov State Publ. House for Literature on Petroleum, Mining, and Fuel Industry Moscow—Leningrad
V. M. Tatevskii (Eds) (1960) Fiziko-khimicheskie svoistva individual’nykh uglevodorodov State Publ. House for Literature on Petroleum, Mining, and Fuel Industry Moscow
E. A. Smolenskii A. N. Ryzhov A. L. Lapidus N. S. Zefirov (2002) Dokl. Akad. Nauk 387 69
J. D. Roberts, Notes on Molecular Orbital Calculations, Benjamin, New York, 1962.
V. M. Tatevskii (1953) Khimicheskoe stroenie uglevodorodov and zakonomernosti v ikh fiziko-khimicheskikh svoistvakh Izd. Moscow State Univ. Moscow
E. S. Domalski E. D. Hearing (1988) J. Phys. Chem. Ref. Data 17 1637
G. Rücker C. Rücker (1999) J. Chem. Inf. Comput. Sci. 39 788
Author information
Authors and Affiliations
Additional information
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1527–1535, August, 2004.
Rights and permissions
About this article
Cite this article
Skvortsova, M.I., Fedyaev, K.S., Palyulin, V.A. et al. Modeling of structure—property relationships for hydrocarbons involving the basis topological descriptors. Russ Chem Bull 53, 1587–1595 (2004). https://doi.org/10.1007/s11172-005-0001-5
Received:
Revised:
Issue Date:
DOI: https://doi.org/10.1007/s11172-005-0001-5