Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal engines. This work computationally investigates the kinetic behaviors of hydrogen abstraction from 2-methyl tetrahydrofuran (2MTHF), one CEs, by hydroxyl radicals under atmospheric relevant conditions. The...

This paper describes ab initio electronic structure calculations on the planar transition states of 2-chloropropene leading to HCl elimination in the ground electronic state to form either propyne or allene as the cofragment. The calculations provide optimized geometries of the transition states for these two reaction channels, together with vibrational frequencies, barrier heights, and reactio...

Time-resolved kinetic studies of the reaction of silylene, SiH2, generated by laser flash photolysis of phenylsilane, have been carried out to obtain rate constants for its bimolecular reaction with O(2). The reaction was studied in the gas phase over the pressure range 1-100 Torr in SF(6) bath gas, at five temperatures in the range 297-600 K. The second order rate constants at 10 Torr were fit...

Motivated by the necessity to understand the pyrolysis of alkylated amines, unimolecular decomposition of acetamide is investigated herein as a model compound. Standard heats of formation, entropies, and heat capacities, are calculated for all products and transition structures using several accurate theoretical levels. The potential energy surface is mapped out for all possible channels encoun...

The present studies are devoted to the investigation of the intramolecular vibrational energy redistribution (IVR), the processes of transfer of energy from some initially excited vibrational state to other nearly isoenergetic states. IVR with a great variety of redistribution scenarios and the corresponding timescales is one of the most important primary processes for chemical kinetics. In the...

The femtosecond real-time dynamics of the isomerization reaction of trans-stilbene under collisionless conditions are studied using (2+1) resonance-enhanced multiphoton ionization (REMPI) and femtosecond depletion spectroscopy (FDS) in a pump-probe scheme. The observed transients reflect the macroscopic sample anisotropy decay (rotational coherence) and intramolecular vibrational energy redistr...

Interstellar grains are known to be important actors in the formation of interstellar molecules such as H$_2$, water, ammonia, and methanol. It has been suggested that so-called complex organic (iCOMs) also formed on grain icy surfaces by combination radicals via reactions assumed have an efficiency equal unity. In this work, we aim investigate robustness or weakness assumption considering case...