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Author(s): Gomes, JRB
Sousa, EA
Goncalves, JM
Monte, MJS
Gomes, P
Pandey, S
Acree, WE
da Silva, MDMCR
Title: Energetics of the N-O bonds in 2-hydroxyphenazine-di-N-oxide
Issue Date: 2005
Abstract: The standard enthalpy of formation and the enthalpy of sublimation of crystalline 2-hydroxyphenazine-diN-oxide, at T = 298.15 K, were determined from isoperibol static bomb combustion calorimetry and from Knudsen effusion experiments, as -76.7 +/- 4.2 kJ center dot mol(-1) and 197 5 kJ center dot mol(-1), respectively. The sum of these two quantities gives the standard enthalpy of formation in the gas-phase for this compound, Delta(f)H(m)degrees(g) = 120 6 KJ center dot mol(-1). This value was combined with the gas-phase standard enthalpy of formation for 2-hydroxyphenazine retrieved from a group estimative method yielding the mean (N-O) bond dissociation enthalpy, in the gas-phase, for 2-hydroxyphenazine-di-N-oxide. The result obtained with this strategy is < DHmdegrees (N - O)> = 263 +/- 4 KJ center dot mol(-1), which is in excellent agreement with the B3LYP/6-311+G(2d,2p)// B3LYP/6-31G(d) computed value, 265 KJ center dot mol(-1).
Document Type: Artigo em Revista Científica Internacional
Rights: openAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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