Hydrogen Abstraction from Methyl Formate by Methyl Radicals

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Hydrogen Abstraction from N-butyl Formate by H-radicals

Interest in the biofuel candidate n-butyl formate has increased due to new synthesis pathways and recently indicated negative temperature coefficient (NTC) behavior. Modeling is so far based on analogy estimates only and underlines the importance of initial hydrogen abstraction reactions. This study presents the (to our knowledge) first ab-initio reaction kinetics for nbutyl formate. Its numero...

متن کامل

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal.

We calculate the standard state entropy, heat capacity, enthalpy, and Gibbs free energy for 13 radicals important for the combustion chemistry of biofuels. These thermochemical quantities are calculated from recently proposed methods for calculating partition functions of complex molecules by taking into account their multiple conformational structures and torsional anharmonicity. The radicals ...

متن کامل

Kinetic Modeling of Methyl Formate Oxidation

A kinetic model for methyl formate oxidation is generated using our open-source Reaction Mechanism Generator (RMG) software, supplemented with high level quantum calculations and transition state theory (TST). New rate coefficients are calculated for the decomposition pathways of methyl formate, methoxy-formyl (CH3OC ·O), and formyloxy-methyl (C H2OCHO), and hydrogen abstractions from methyl fo...

متن کامل

Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate.

The kinetics of hydrogen abstraction by five radicals (H, CH3, O((3)P), OH, and HO2) from a biodiesel surrogate, methyl propanoate (MP), is theoretically investigated. We employ high-level ab initio quantum chemistry methods, coupled-cluster singles and doubles with perturbative triples correction (CCSD(T)) and multi-reference singles and doubles configuration interaction (MRSDCI) with the Davi...

متن کامل

Synthesis of precursors to ethylene glycol from formaldehyde and methyl formate catalyzed by heteropoly acids

The production of ethylen tially attractive, since the carbon source than petrol bonylation using methyl f used as the catalyst. Met were formed along with of formaldehyde source, r paraformaldehyde, 1,3,5-t The highest yields of met as the source of formalde and limited the rate of ca the highest yields of meth produce these products at methanesulfonic acid is a the reactive intermediates

متن کامل

ذخیره 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: Canadian Journal of Chemistry

سال: 1971

ISSN: 0008-4042,1480-3291

DOI: 10.1139/v71-140