TY - JOUR
T1 - Feeling and investigating blue: On the enthalpy of formation of indigo
AU - Miranda, Margarida S.
AU - Chickos, James S.
AU - da Silva, Joaquim C.G. Esteves
AU - Liebman, Joel F.
N1 - The enthalpy of formation of indigo, as a solid, was reported in 1893. The enthalpy of sublimation at a mean temperature of 577K (ca. 298°C) was repor...
PY - 2014/1/6
Y1 - 2014/1/6
N2 - The enthalpy of formation of indigo, as a solid, was reported in 1893. The enthalpy of sublimation at a mean temperature of 577 K ( ca. 298 °C) was reported some 90 years later, and corrected herein to 298 K. These values were summed to result in a standard gas phase enthalpy of formation. We have also performed quantum chemical calculations at the B3LYP/6-311++G(d, p) level and analyzed them using (not quite) isodesmic and isomerisation reactions. From these disparate calorimetric and computational approaches, we hereby present a recommended enthalpy of formation of gaseous indigo of (35 ± 16) kJ · mol −1 .
AB - The enthalpy of formation of indigo, as a solid, was reported in 1893. The enthalpy of sublimation at a mean temperature of 577 K ( ca. 298 °C) was reported some 90 years later, and corrected herein to 298 K. These values were summed to result in a standard gas phase enthalpy of formation. We have also performed quantum chemical calculations at the B3LYP/6-311++G(d, p) level and analyzed them using (not quite) isodesmic and isomerisation reactions. From these disparate calorimetric and computational approaches, we hereby present a recommended enthalpy of formation of gaseous indigo of (35 ± 16) kJ · mol −1 .
KW - DFT calculations
KW - Enthalpy of formation
KW - Enthalpy of sublimation
KW - Indigo
UR - https://www.sciencedirect.com/science/article/pii/S0021961413003704
U2 - 10.1016/j.jct.2013.10.003
DO - 10.1016/j.jct.2013.10.003
M3 - Article
VL - 73
JO - The Journal of Chemical Thermodynamics
JF - The Journal of Chemical Thermodynamics
ER -