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The present work expands previous studies on the kinetics of the n-C 3 H 7 I unimolecular decomposition and the thermodynamic properties of n-C 3 H 7 I and i-C 3 H 7 I molecules, by providing combined experimental and theoretical data on the rate constant for reaction of n-C 3 H 7 I + Ar ⇌ n-C 3 H 7  + I + Ar, as well as thermodynamic data for iodopropane isomers, calculated based on the density functional theory. The n-C 3 H 7 I dissociation rate constant has been precisely determined in shock-tube experiments by applying atomic resonance absorption spectrometry (ARAS) at the resonance transition wavelength of atomic iodine (183.0 nm) in a temperature range from 830 to 1230 K at a pressure of 3–4 bar. The resulting expression is presented in the Arrhenius form:  k  1st  = 1.17 × 10 13 exp(−191.4 kJ mol −1 / RT ) (s −1 ). Theoretical RRKM/ME calculation of the temperature- and pressure-dependent rate constant and channel branching ratio have been based on quantum chemical calculations and were performed over a wide range of thermodynamic conditions ( T  = 300–2000 K,  p  = 10 −4  to 10 2  bar). Additionally, the thermochemistry of the reactions of n-C 3 H 7 I dissociation and isomerization has been calculated on B3LYP/cc-pVTZ-PP level of theory. Thermodynamic data, which are provided in NASA polynomial format, are in a better agreement with the available experimental data and previous theoretical estimates.

Kinetics and thermodynamics of unimolecular dissociation of n-C 3 H 7 I