resumo
Static bomb calorimetry, Calvet microcalorimetry and the Knudsen effusion technique were used to determine the standard molar enthalpy of formation in the gas phase, at T = 298.15 K, of the indole and indoline heterocyclic compounds. The values obtained were 164.3 +/- 1.3 kJ center dot mol(-1) and 120.0 +/- 2.9 kJ center dot mol(-1), respectively. Several different computational approaches and different working reactions were used to estimate the gas-phase enthalpies of formation for indole and indoline. The computational approaches support the experimental results reported. The calculations were further extended to the determination of other properties such as bond dissociation enthalpies, gas-phase acidities, proton and electron affinities and ionization energies. The agreement between theoretical and experimental data for indole is very good supporting the data calculated for indoline.
palavras-chave
CORRELATION-ENERGY; GAS-PHASE; BASIS-SET; DENSITY; THERMOCHEMISTRY; ENTHALPIES; APPROXIMATION; SUBLIMATION; DERIVATIVES; COMBUSTION
categoria
Chemistry; Physics
autores
da Silva, MAVR; Cabral, JITA; Gomes, JRB
nossos autores
José R. B. Gomes
Investigador Principalagradecimentos
Thanks are due to Fundacao para a Ciencia e Teenologia (FCT), Lisbon, Portugal, and to FEDER for financial support to Centro de Investigaqdo em Quimica, University of Porto. J.I.T.A.C. thanks FCT and the European Social Fund (ESF) under the Community Support Framework (CSF) for the award of the postdoctoral fellowship with reference BPD/27140/2006.