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Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
Authors
Agapito F.
Emel'yanenko V.
+4 more
Pimerzin A.
Varfolomeev M.
Verevkin S.
Zaitseva K.
Publication date
1 January 2015
Publisher
Abstract
© 2015 Elsevier Ltd. All rights reserved. The gas-phase enthalpies of formation of 2-, 3-, and 4-methylbenzonitrile at T = 298.15 K were studied by combustion calorimetry, and their vaporization enthalpies were determined using the transpiration method. The composite ab initio methods W1-F12 and G4 were used to calculate the gas-phase enthalpies of formation for these three methylbenzonitriles. These theoretical values were found to be in excellent agreement with the corresponding experimental data. The analysis of these data revealed that the interaction between cyano and methyl groups is slightly stabilizing. Using the experimental data a set of group-additivity terms, which allows to estimate thermochemical properties for methyl and cyano substituted benzenes, was proposed. These terms, together with theoretical data, were subsequently used to reassess the thermochemical properties of 2,6-dimethylbenzonitrile and 2,4,6-trimethylbenzonitrile
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Kazan Federal University Digital Repository
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oai:dspace.kpfu.ru:net/101112
Last time updated on 07/05/2019
Kazan Federal University Digital Repository
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:dspace.kpfu.ru:net/136330
Last time updated on 07/05/2019