The five-membered cyclic esters, or γ-lactones, are promising candidates as biofuel additives and green solvent components. A comprehensive study of thermochemical kinetic properties γ-butyrolactone (GBL), γ-valerolactone (GVL), γ-caprolactone (GCL), γ-heptalactone (GHL) has been conducted. entropy, , specific heat, enthalpy function, the enthalphy formation at 298.15 K, well adiabatic ionizati...

Abstract Astrophysical ices are being exposed to ionizing radiation in space environments, which trigger new reactions and desorption processes. In the lab, such processing by has revealed appearance of several species complements study chemical evolution icy astrophysical scenarios. Here, we develop a computational methodology that helps clarify investigated experimentally under photolysis/rad...

We have taken steps to develop a methodology for quantifying the kinetics and dynamics of bimolecular reactions through spectroscopic monitoring of reactants and products during exposure of well-ordered self-assembled monolayers (SAMs) to supersonic beams of atomic reagents. The use of a SAM stabilizes highly energetic intermediates formed from bimolecular reactions at the vacuum/film interface...

Transient, broadband infra-red absorption spectroscopy with picosecond time resolution has been used to study the dynamics of reactions of CN radicals with tetrahydrofuran (THF) and d(8)-THF in liquid solutions ranging from neat THF to 0.5 M THF in chlorinated solvents (CDCl(3) and CD(2)Cl(2)). HCN and DCN products were monitored via their v(1) (C≡N stretching) and v(3) (C-H(D) stretching) vibr...

The chemical master equation (CME) and the mathematically equivalent stochastic simulation algorithm (SSA) assume that the reactant molecules in a chemically reacting system are "dilute" and "well-mixed" throughout the containing volume. Here we clarify what those two conditions mean, and we show why their satisfaction is necessary in order for bimolecular reactions to physically occur in the m...

Transient, broadband infra-red absorption spectroscopy with picosecond time resolution has been used to study the dynamics of reactions of CN radicals with tetrahydrofuran (THF) and d8-THF in liquid solutions ranging from neat THF to 0.5 M THF in chlorinated solvents (CDCl3 and CD2Cl2). HCN and DCN products were monitored via their v1 (CRN stretching) and v3 (C H(D) stretching) vibrational abso...