Structure-reactivity relationships in terms of the condensed graphs of reactions

被引：29

作者：

Madzhidov, T. I. ^{[1
]}

Polishchuk, P. G. ^{[2
]}

Nugmanov, R. I. ^{[1
]}

Bodrov, A. V. ^{[1
]}

Lin, A. I. ^{[1
]}

Baskin, I. I. ^{[3
,4
]}

Varnek, A. A. ^{[4
]}

Antipin, I. S. ^{[1
]}

机构：

[1] Kazan Volga Reg Fed Univ, Kazan 420008, Tatarstan, Russia

[2] Natl Acad Sci Ukraine, Bogatskii Physicochem Inst, UA-65080 Odessa, Ukraine

[3] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119991, Russia

[4] Univ Strasbourg, Chemoinformat Lab, F-67000 Strasbourg, France

来源：

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2014年 / 50卷 / 04期

关键词：

SOLVATOCHROMIC COMPARISON METHOD; SCALE; ATOM;

D O I：

10.1134/S1070428014040010

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

An approach for the prediction of rate constants of chemical reactions, based on the representation of a chemical reaction as a condensed graph, has been tested on more than 1000 bimolecular nucleophilic substitution reactions with neutral nucleophiles in 38 solvents. Molecular fragment descriptors, temperature, and solvent parameters characterizing solvation power have been used in the reaction modeling. The obtained models ensure a good correlation between the predicted and experimental values; the corresponding deviations are comparable with interlaboratory measurement errors.

引用

页码：459 / 463

页数：5

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