Garavagno, Maria de los A.; Hernandez, Federico J.; Jara-Toro, Rafael A.; Mahecha, Genesys; Barrera, Javier A.; Taccone, Raul A.; Pino, Gustavo A. published the artcile< Rate coefficient and mechanism of the OH-initiated degradation of cyclobutanol: A combined experimental and theoretical study>, Application of C5H10O2, the main research area is cyclobutanol OH initiated degradation rate coefficient exptl theor study.
The degradation process of cyclobutanol (cButOH) by hydroxyl radical (OH), under atm. conditions, (750 ± 10) Torr of air and (296 ± 2) K, has been studied. The rate coefficient for the title reaction (k296K = (7.3 ± 0.6) x 10-12 cm3 mol.-1 s-1) was determined at 296 K by the conventional relative-rate method. Electronic structure calculations with uCCSD(T)/uBHandHLYP/aug-cc-PVDZ were conducted to study the reaction mechanism. The global rate coefficient was also calculated using the transition state theory with tunneling corrections, obtaining a value of 5.4 x 10-12 cm3 mol.-1 s-1 in agreement with the exptl. determination Addnl., reaction products identification in clean and NOx-contaminated atmospheres was performed for the first time. The identified reaction products and their corresponding yields (YP) depend on the environment composition in which the reaction is studied. In the absence of NOx, cyclobutanone (cButanone) was the only identified product, with YcButanone = (0.66 ± 0.08). In NOx-contaminated atmospheres, in addition to cButanone, THF (THF), 2-nitro-1-butanol (2N1B), 3-nitro-2-butanol (3N2B) and 2-methyl-2-nitro-1-propanol (2M2N1P), were also identified as primary reaction products. Under this condition, we were able to determine only the yields of cButanone and THF (YcButanone = 0.38 ± 0.05 and YTHF = 0.28 ± 0.02). A likely reaction mechanism for the observed products is proposed and the atm. implications are discussed.
Atmospheric Environment published new progress about Alcohols, nitro Role: POL (Pollutant), OCCU (Occurrence). 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, Application of C5H10O2.
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem