Quantum chemical study of the addition of ozone to acetylene

Autor:	A. A. Popov, B. E. Krisyuk, A. V. Maiorov, E. A. Mamin
Rok vydání:	2013
Předmět:	Quantum chemical Ozone Enthalpy General Chemistry Photochemistry Catalysis Transition state Computer Science Applications chemistry.chemical_compound Reaction rate constant chemistry Acetylene Computational chemistry Modeling and Simulation Entropy (order and disorder)
Zdroj:	Kinetics and Catalysis. 54:290-296
ISSN:	1608-3210 0023-1584
DOI:	10.1134/s0023158413030099
Popis:	The primary step of acetylene ozonation was studied by the B1LYP, PBE0, CASSCF, MRMP2, and CCSD methods using the 6-31+G**, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ basis sets. The study confirmed the earlier B3LYP-based conclusions that the intermediate complex, as well as the transition states of the concerted addition (Criegee’s mechanism) and unconcerted addition (DeMore’s mechanism), are involved in this reaction event. The activation enthalpy and entropy and rate constants of the reaction were calculated. Criegee’s mechanism was shown to dominate in the reaction with acetylene, but the contribution from DeMore’s mechanism is also noticeable, being 1–8%.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f71276a824c1e13a3aa370780766953e https://doi.org/10.1134/s0023158413030099 Zobrazit plný text záznamu Plný text ve formátu PDF