Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals
نویسندگان
چکیده
منابع مشابه
Theoretical kinetic study of thermal unimolecular decomposition of cyclic alkyl radicals.
Whereas many studies have been reported on the reactions of aliphatic hydrocarbons, the chemistry of cyclic hydrocarbons has not been explored extensively. In the present work, a theoretical study of the gas-phase unimolecular decomposition of cyclic alkyl radicals was performed by means of quantum chemical calculations at the CBS-QB3 level of theory. Energy barriers and high-pressure-limit rat...
متن کاملUnimolecular decomposition of 2,5-dimethylfuran: a theoretical chemical kinetic study.
The unimolecular decomposition of 2,5-dimethylfuran (DMF), a promising next-generation biofuel, was studied at the CBS-QB3 level of theory. As most of its decomposition routes remain unknown, a large number of pathways were explored: initial C-H bond fission, biradical ring opening, H-atom and CH(3)-group transfers involving carbene intermediates. Based on the computed potential energy surfaces...
متن کاملTheoretical kinetic study for methyl levulinate: oxidation by OH and CH3 radicals and further unimolecular decomposition pathways.
Biofuels may represent a promising alternative in terms of energy sustainability and emission control. Until recently, simple compounds including only a single specific functional group was in the focus of the biofuel research while reported data on more complex structures are scarcer. Presence of multiple functional groups can make molecules more attractive for oxidative species providing atta...
متن کاملKinetic study and thermal decomposition
7 Abstract 8 A systematic investigation of the thermal decomposition of viscoelastic memory 9 foam (VMF) was performed using thermogravimetric analysis (TGA) to obtain the 10 kinetic parameters, and thermogravimetric analysis coupled to Fourier Transformed 11 Infrared Spectrometry (TGA-FTIR) and thermogravimetric analysis coupled to Mass 12 Spectrometry (TGA-MS) to obtain detailed information o...
متن کاملthe study of practical and theoretical foundation of credit risk and its coverage
پس از بررسی هر کدام از فاکتورهای نوع صنعت, نوع ضمانت نامه, نرخ بهره , نرخ تورم, ریسک اعتباری کشورها, کارمزد, ریکاوری, gdp, پوشش و وثیقه بر ریسک اعتباری صندوق ضمانت صادرات ایران مشخص گردید که همه فاکتورها به استثنای ریسک اعتباری کشورها و کارمزد بقیه فاکتورها رابطه معناداری با ریسک اعتباری دارند در ضمن نرخ بهره , نرخ تورم, ریکاوری, و نوع صنعت و ریسک کشورها اثر عکس روی ریسک اعتباری داردو پوشش, وثی...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2008
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp805640s