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Energetic structure–property relationships in thermochemistry of halogenosubstituted benzoic acids

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dc.contributor.author Zherikova K.
dc.contributor.author Verevkin S.
dc.date.accessioned 2020-01-15T21:47:36Z
dc.date.available 2020-01-15T21:47:36Z
dc.date.issued 2019
dc.identifier.issn 1388-6150
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/155980
dc.description.abstract © 2019, Akadémiai Kiadó, Budapest, Hungary. Abstract: Experimental thermodynamic properties of halogenosubstituted benzoic acids have been evaluated with the help of complementary in silico methods. The study encompassed benzoic acids with fluoro, chloro-, bromo-, and iodo-substituents in the 2-, 3-, and 4-position in the benzene ring, as well as a series of methyl-substituted bromobenzoic acids and dibromobenzoic acids. The high-level quantum-chemical composite method G4 was additionally used for mutual validation of the theoretical and experimental gaseous standard molar enthalpies of formation. A simple group contribution procedure has been developed for a quick appraisal of the gas-phase and liquid-phase enthalpies of formation as well as of vaporization enthalpies of halogenosubstituted benzoic acids and their poly-methyl or poly-halogen-substituted derivatives. The system of group-additivity parameters developed in this work can help in the evaluation of new experimental results or for validation of already available data compiled in comprehensive databases. Moreover, the reliable additive estimates are essential for material sciences or for assessment of chemicals fate in environment and in atmosphere. Graphical abstract: [Figure not available: see fulltext.].
dc.relation.ispartofseries Journal of Thermal Analysis and Calorimetry
dc.subject Enthalpy of formation
dc.subject Enthalpy of sublimation
dc.subject Enthalpy of vaporization
dc.subject Group additivity
dc.subject Quantum-chemical calculations
dc.subject Structure–property relationships
dc.title Energetic structure–property relationships in thermochemistry of halogenosubstituted benzoic acids
dc.type Article
dc.relation.ispartofseries-issue 6
dc.relation.ispartofseries-volume 138
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 4045
dc.source.id SCOPUS13886150-2019-138-6-SID85066132475


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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