Thermochemical studies of two N-(diethylaminothiocarbonyl)benzimido derivatives

Silva, Manuel A.V. Ribeiro da; Santos, Luı́s M. N. B. F.; Schröder, Bernd

doi:10.1016/j.jct.2006.01.006

Cited by 10 publications

(3 citation statements)

References 19 publications

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“…The enthalpy of combustion of 2-acetylthiophene was measured at the University of Porto and the enthalpy of combustion of 3-acetylthiophene at the Instituto de Química Física Rocasolano in Madrid. Details of the techniques and procedures used have been previously described. , …”

Section: Methodsmentioning

confidence: 99%

“…The value of the energy equivalent of the calorimeter (ε(calor, Madrid) = {28871.08 ± 0.90 (0.003%)} J·K -1 ) was determined from 10 calibration experiments, and this value was used in computing the results of the combustion experiments performed in Madrid. The energy equivalent of the calorimeter of the Portuguese system, ε(calor, Porto) = {20369.0 ± 2.3 (0.011%)} J·K -1 , was determined without rotation of the bomb, as previously described from an average of 10 calibration experiments . The calorimeter was calibrated using benzoic acid, NBS thermochemical standard 39i, having a massic energy of combustion under bomb conditions of −(26434 ± 3) J·g -1 (using an average mass of 3965.0 g of water added to the calorimeter); the quoted uncertainty is the standard deviation of the mean.…”

Section: Methodsmentioning

confidence: 99%

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Thermochemistry of 2- and 3-Acetylthiophenes: Calorimetric and Computational Study

Roux¹,

Temprado²,

Jiménez³

et al. 2007

J. Phys. Chem. A

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The relative stabilities of 2- and 3-acetylthiophenes have been evaluated by experimental thermochemistry and the results compared to high-level ab initio calculations. The enthalpies of combustion, vaporization, and sublimation were measured by rotating-bomb combustion calorimetry, Calvet microcalorimetry, correlation gas chromatography, and Knudsen effusion techniques and the gas-phase enthalpies of formation, at T = 298.15 K, were determined. Standard ab initio molecular orbital calculations at the G2 and G3 levels were performed, and a theoretical study on the molecular and electronic structures of the compounds studied has been conducted. Calculated enthalpies of formation using atomization and isodesmic reactions are compared with the experimental data. Experimental and theoretical results show that 2-acetylthiophene is thermodynamically more stable than the 3-isomer. A comparison of the substituent effect of the acetyl group in benzene and thiophene rings has been carried out.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Thermochemistry of 2- and 3-Acetylthiophenes: Calorimetric and Computational Study

Roux¹,

Temprado²,

Jiménez³

et al. 2007

J. Phys. Chem. A

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show abstract

“…A large number of serine proteinase inhibitors has been developed, starting from benzamidine and its derivatives (Ensinck et al, 1972;Henkel et al, 1983;Jeffcoate and White, 1974). Reports on the thermochemistry of N-(diethylaminothiocarbonyl)benzimido derivatives (Ribeiro da Silva et al, 2006Silva et al, , 2004b and some of their Nicomplexes (Ribeiro da Silva et al, 2004a) are available. More recently, they were systematically examined for their crystalline structures (Schr€ oder et al, 2011b(Schr€ oder et al, , 2011c, with intent to connect to their fusion thermodynamics (Schr€ oder et al, 2011b).…”

Section: Introductionmentioning

confidence: 99%