The high temperature thermal decomposition of trans-hydrindane (HYD) in argon bath gas has been carried out in a single pulse chemical shock tube (CST-1) facility available in our laboratory. Experiments have been carried out in the temperature (T5) range of 950–1610 K and the corresponding pressure range (P5) of 12.8–23.3 bar with a dwell time of 1.40 to 1.54 ms. The post-shock products were determined using gas chromatography - flame ionization detector and mass spectroscopy. Density functional theory calculations of the potential energy surface at the Complete Basis Set (CBS) methods (CBS-QB3) level of theory for H-atom abstraction reactions of HYD are performed. Transition state theory is applied to compute the high-pressure limit thermal rate constants for the H-abstraction reaction pathways. Multireference calculations using the Multireference Configuration Interaction (MRCI) method with CASSCF (complete active space self-consistent field) levels of theory for calculating bond dissociation energy for initial C-H bond dissociation from the HYD are also performed.

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Unimolecular Decomposition of Trans-Hydrindane in a Single Pulse Shock Tube

  • Deepak Kumar Singh,
  • Subharaj Hossain,
  • Elangannan Arunan,
  • Gopalan Jagadeesh

摘要

The high temperature thermal decomposition of trans-hydrindane (HYD) in argon bath gas has been carried out in a single pulse chemical shock tube (CST-1) facility available in our laboratory. Experiments have been carried out in the temperature (T5) range of 950–1610 K and the corresponding pressure range (P5) of 12.8–23.3 bar with a dwell time of 1.40 to 1.54 ms. The post-shock products were determined using gas chromatography - flame ionization detector and mass spectroscopy. Density functional theory calculations of the potential energy surface at the Complete Basis Set (CBS) methods (CBS-QB3) level of theory for H-atom abstraction reactions of HYD are performed. Transition state theory is applied to compute the high-pressure limit thermal rate constants for the H-abstraction reaction pathways. Multireference calculations using the Multireference Configuration Interaction (MRCI) method with CASSCF (complete active space self-consistent field) levels of theory for calculating bond dissociation energy for initial C-H bond dissociation from the HYD are also performed.