ab initio theoretical studies on the kinetics of the hydrogen abstraction reaction of hydroxyl radical with ch3ch2ocf2chf2 (hfe-374pc2)

نویسندگان

vahid saheb

kerman university

چکیده

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition state theory calculations, are computed at the same level of theory. the geometries are re-optimized by m06-2x/6-31+g(d,p) level. single-point energy calculations are carried out by the cbs-q combination method. thermal rate coefficients are computed over the temperature range 200-2000 k and they are shown to be in accordance with the available experimental data. on the basis of the computed rate coefficients, the atmospheric lifetime of hfe-374pc2 is estimated to be about 2 months.

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

Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

متن کامل

Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical

The conformational potential energy surfaces for mono- and difluoromethyl formate have been determined by using a modified G2(MP2) level of calculations. The structures and vibrational frequencies for the conformers of mono- and difluoromethyl formate have been reported. The hydrogen abstraction reaction channels between these two formates and OH radicals have been studied at the same level of ...

متن کامل

Ab initio reaction path analysis for the initial hydrogen abstraction from organic acids by hydroxyl radicals.

Hydrogen abstraction from organic acids by hydroxyl radicals is the initial rate- and selectivity-determining step in the photochemical oxidation of organic acids in the troposphere. To quantify the rate and selectivity of these reactions, the abstraction of hydrogen atoms at the acid, alpha, beta, gamma, and methyl positions was studied for valeric acid, C(4)H(9)COOH, using first principles ca...

متن کامل

Hydrogen Abstraction Reaction of Hydroxyl Radical with 1,1-Dibromoethane and 1,2-Dibromoethane Studied by Using Semi-Classical Transition State Theory

The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...

متن کامل

Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes

A direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluoromethanes has been carried out. The thermal rate constants were calculated using canonical variational transition state (CVT) theory augmented by multidimensional semiclassical zero and small curvature tunneling approximations. The potential energy surfaces for the reactions were calculated using...

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

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
physical chemistry research

جلد ۴، شماره ۳، صفحات ۴۱۷-۴۲۵

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023