Enthalpies of formation of alkyl radicals

被引：3

作者：

Orlov, M. Yu. ^{[1
]}

Chernova, E. M. ^{[1
]}

Turovtsev, V. V. ^{[1
,2
]}

Orlov, Yu. D. ^{[1
]}

机构：

[1] Tver State Univ, Tver 170000, Russia

[2] Tver State Med Acad, Tver 170000, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2014年 / 63卷 / 12期

基金：

俄罗斯基础研究基金会;

关键词：

free radicals; alkyl radicals; enthalpy of formation; enthalpy of bond dissociation; quantitative structure-property relationships; additive groups model; ORGANIC FREE-RADICALS; BOND-DISSOCIATION ENERGIES; GROUP ADDITIVITY VALUES; CARBON-HYDROGEN; HYDROCARBONS; BROMINATION; STRENGTH;

D O I：

10.1007/s11172-014-0788-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The data on the enthalpies of formation (Delta(f) HA degrees) for alkyl radicals (R-center dot) were examined. Taking into account the values of enthalpies of C-X bond dissociation (X = H, Cl) in alkanes and their monochlorosubstituted derivatives, Delta(f) HA degrees of fifteen R-center dot were determined for the first time. The values of Delta(f) HA degrees(R-center dot) were analyzed on the basis of quantitative structure-property relationships in terms of the additive groups model with the new extended set of fragments introduced according to the quantum theory "Atoms in Molecule." The parameters for prediction of Delta(f) HA degrees of radicals for of the considered class were determined. The renewed and extended by more than 25% database on Delta(f) HA degrees of alkyl radicals was proposed.

引用

页码：2620 / 2624

页数：5

共 31 条

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