ChemInform Abstract: Enthalpies of Combustion of 2,4,6‐Trimethylbenzonitrile, 2,4,6‐ Trimethylbenzonitrile N‐Oxide, 2,6‐Dimethylbenzonitrile, 2,4,6‐ Trimethoxybenzonitrile, and 2,4,6‐Trimethoxybenzonitrile N‐Oxide: The Dissociation Enthalpies of the (N‐O) Bonds.

Abstract

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Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

“…These data can be analysed and compared with that for 2,6-dimethylbenzontrile [6]. In contrast with the mono-methylbenzonitriles studied in this work, both 2,6-dimethylbenzontrile and 2,4,6-trimethylbenzontrile possess an additional non-additive contribution due to the presence of the sequence CH 3 -CN-CH 3 on the benzene ring.…”

“…The case of 2,4,6-trimethylbenzonitrile is of particular interest, given that two significantly different sets of thermochemical data have been reported for this compound (table 4) [6,7]. These data can be analysed and compared with that for 2,6-dimethylbenzontrile [6].…”

“…Because of their rich chemistry, cyano substituted benzenes (i.e., benzonitriles) are important intermediates in organic synthesis [1]. While the thermochemical properties of some benzonitriles of interest are known [2][3][4][5][6][7], those for several other simple CN substituted benzenes have yet to be determined. This hinders our knowledge of these aromatic compounds, and prevents the quantitative study of the chemical reactions in which they take part.…”