2007
DOI: 10.1021/jp0672407
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Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers

Abstract: The standard (p degrees = 0.1 MPa) molar enthalpies of formation in the condensed phase of all the fluoroanilines, with the exception of the 2,3,5-trifluoroaniline compound, were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by rotating bomb combustion calorimetry. Calvet high-temperature vacuum sublimation experiments were performed to measure their enthalpies of vaporization or sublimation. These experiments allowed the determination of the standard molar enthalpi… Show more

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Cited by 43 publications
(36 citation statements)
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“…The adequacy of the present computational approach for the estimation of the enthalpies of formation of halogenated anilines was already duly tested in several recent works [6,7,10]. Further, it was found in another work that the geometries of two chloronitroanilines optimized with the B3LYP exchange-correlation functional were in very good agreement with the experimental ones [14].…”
Section: Computed Enthalpies Of Formationmentioning
confidence: 61%
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“…The adequacy of the present computational approach for the estimation of the enthalpies of formation of halogenated anilines was already duly tested in several recent works [6,7,10]. Further, it was found in another work that the geometries of two chloronitroanilines optimized with the B3LYP exchange-correlation functional were in very good agreement with the experimental ones [14].…”
Section: Computed Enthalpies Of Formationmentioning
confidence: 61%
“…The present work is part of our broad interest on the thermochemistry of halogenated anilines, for which we have studied fluoroanilines [6,7], chloroanilines [8][9][10][11], bromoanilines [12], and iodoanilines [13]. Recently, two isomers of chloronitroaniline, 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline, were the object of a detailed experimental and computational study [14].…”
Section: Introductionmentioning
confidence: 99%
“…It is also necessary to consider a correction of 4 kJ Á mol À1 due to the chlorine atom and the -OCH 3 group being in ortho- 33 19618.08 19721.56 19516.17 19520.73 19627.80 19735.43 19513.96 19523.22 19623.49 19738.29 19498.92 19521.33 19618.43 19729.79 19501.13 19536.25 19617.17 19721.46 19502.86 19526.01 19628.12 19730.93 19503.94 ÀhD c u i/(J Á g À1 ) a 19526. 6 position of the aromatic ring, and another additional correction term of 4 kJ Á mol À1 for every set of three substituents in three consecutive carbon atoms of the benzene ring, as is the case of the 2,3-dichloroanisole and 2,6-dichloroanisole isomers. So, from the literature value of D f H m ðgÞ for anisole À(67.9 ± 0.8) kJ Á mol À1 [49] and the calculated enthalpic increments of introduction of the two chlorine atoms in ortho and meta-position into the benzene ring, and considering the schemes presented in figure 2, one estimates the values of D f H m ðgÞ for the four studied dichloroanisoles, which are collected in table 7 with the differences D between the experimental and estimated values.…”
Section: Enthalpies Of Formation Estimated With the Cox Schemementioning
confidence: 99%
“…To provide new thermochemical data for this class of compounds, and as a part of an extensive and systematic study of the thermochemistry of halogenated aromatic compounds by our Research Group [2][3][4][5][6][7], this paper presents a complete experimental study of the thermochemistry of four isomers of dichloroanisole.…”
Section: Introductionmentioning
confidence: 99%
“…The present experimental work, is also a contribution for the understanding of the energetic effects of substitution of a chlorine atom in the aromatic ring of different aromatic compounds, a subject that is part of a broader research program on the thermochemistry of halogenated organic compounds [14][15][16][17][18][19][20], that is being carried out on our Research Group.…”
Section: Introductionmentioning
confidence: 99%