Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

2015 ◽  
Vol 17 (6) ◽  
pp. 4259-4267 ◽  
Author(s):  
Jun Li ◽  
Hongwei Song ◽  
Hua Guo
Keyword(s):  
Theoretical Study ◽  
Title Reaction ◽  
Strong Bond ◽  
Unique Product ◽  
Selective Reaction ◽  
Product Distributions ◽  
Vibrational Enhancement ◽  
Bond Selectivity

The theoretical study of the title reaction reveals strong bond selectivity, vibrational enhancement, and unique product distributions, in agreement with the experiment.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

scholarly journals Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study

2019 ◽  
Vol 21 (13) ◽  
pp. 6942-6957 ◽  
Author(s):  
Antonio J. Ocaña ◽  
Sergio Blázquez ◽  
Alexey Potapov ◽  
Bernabé Ballesteros ◽  
André Canosa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Analysis ◽  
Gas Phase ◽  
Kinetic Data ◽  
Theoretical Study ◽  
Product Distributions

New kinetic data and product distributions have been obtained using the experimental CRESU technique combined with a theoretical analysis of the reaction mechanism. The astrophysical implications of fast CH3O and CH2OH formation are discussed.

Stereodynamics of the reaction He+H2+ → HeH+ + H: a theoretical study

Open Physics ◽  
2011 ◽  
Vol 9 (5) ◽  
Author(s):  
Tianyun Chen ◽  
Ningjiu Zhao ◽  
Weiping Zhang ◽  
Xinqiang Wang
Keyword(s):  
Quantum Number ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Chem Phys ◽  
Vibrational Quantum Number ◽  
Title Reaction ◽  
Highly Sensitive ◽  
Trajectory Method

AbstractQuasiclassical trajectory method for the title reaction He +H2+ → HeH+ + H was carried out on the potential energy surface which was revised by Aquilanti et al. [Chem. Phys. Lett. 469, 26 (2009)]. The initial vibrational quantum number of reactant was set as v=1, v=2 and v=3. Stereodynamics information of the reaction was obtained, such as the distributions of product angular momentum P(θ r), P(ϕ r),p(ϕ r, θ r) and the two commonly used polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ 00/dω t) and (2π/σ)(dσ 20/dω t), to get the alignment and orientation of product molecules. The results show that the influence of both the collision energy and vibrational quantum number (v) to the reaction are highly sensitive.

scholarly journals Reaction between CH<sub>3</sub>C(O)OOH (peracetic acid) and OH in the gas phase: a combined experimental and theoretical study of the kinetics and mechanism

2020 ◽  
Vol 20 (21) ◽  
pp. 13541-13555
Author(s):  
Matias Berasategui ◽  
Damien Amedro ◽  
Luc Vereecken ◽  
Jos Lelieveld ◽  
John N. Crowley
Keyword(s):  
Gas Phase ◽  
Peracetic Acid ◽  
Theoretical Study ◽  
Rate Coefficient ◽  
Theoretical Calculations ◽  
Title Reaction ◽  
Upper Troposphere ◽  
Reaction Proceeds ◽  
Kinetics Of ◽  
Good Agreement

Abstract. Peracetic acid (CH3C(O)OOH) is one of the most abundant organic peroxides in the atmosphere; yet the kinetics of its reaction with OH, believed to be the major sink, have only been studied once experimentally. In this work we combine a pulsed-laser photolysis kinetic study of the title reaction with theoretical calculations of the rate coefficient and mechanism. We demonstrate that the rate coefficient is orders of magnitude lower than previously determined, with an experimentally derived upper limit of 4×10-14 cm3 molec.−1 s−1. The relatively low rate coefficient is in good agreement with the theoretical result of 3×10-14 cm3 molec.−1 s−1 at 298 K, increasing to ∼6×10-14 cm3 molec.−1 s−1 in the cold upper troposphere but with associated uncertainty of a factor of 2. The reaction proceeds mainly via abstraction of the peroxidic hydrogen via a relatively weakly bonded and short-lived prereaction complex, in which H abstraction occurs only slowly due to a high barrier and low tunnelling probabilities. Our results imply that the lifetime of CH3C(O)OOH with respect to OH-initiated degradation in the atmosphere is of the order of 1 year (not days as previously believed) and that its major sink in the free and upper troposphere is likely to be photolysis, with deposition important in the boundary layer.

Theoretical Study of the 1CF2 + 3O2 Reaction on the Singlet Potential Surface

2013 ◽  
Vol 641-642 ◽  
pp. 140-143
Author(s):  
Cong Yun Shi ◽  
Jia Dong Yu ◽  
Xing Zhong Liu ◽  
Yan Yang ◽  
Lin Wu ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Stationary Points ◽  
Title Reaction ◽  
Surface Survey ◽  
High Temperature Processes ◽  
Singlet Potential Energy Surface

A detailed singlet potential energy surface survey on the 1CF2 + 3O2 reaction is carried out in order to clarify the reaction mechanisms of the singlet difluorocarbene (1CF2) with oxygen (3O2) at the B3LYP/6-311++G(d,p) level. To determine the accurate energies of all stationary points, the QCISD/6-311++G(d,p) single-point calculations are done by using the B3LYP/6-311++G(d,p) optimized geometric structures. The title reaction is important in high temperature processes. Four product channels, P1(F2 + CO2), P2(F2O + CO), P3(2F + CO2) and P4(FCO + FO), have been found in the 1CF2 + 3O2 reaction. P1(F2 + CO2) and P3(2F + CO2) have comparable contributions to the title reaction and they are more favorable than the other two thermodynamically and kinetically.

THEORETICAL STUDY OF THE STEREO-DYNAMICS OF THE REACTION O + HCl → ClO + H

2011 ◽  
Vol 10 (01) ◽  
pp. 1-7 ◽  
Author(s):  
QIANG WEI ◽  
YING KE XIE ◽  
WEN LIN FENG
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Title Reaction ◽  
Mass Frame ◽  
Product Vector

Quasi-classical trajectory (QCT) method is used to study the stereo-dynamics of the title reaction on the ground 1 1A′ potential energy surface (PES). Differential cross-sections (DCSs) and alignments of the product rotational angular momentum for the reaction are reported. The influence of collision energy on the product vector properties is also studied in the present work. The distribution of angle between k and j′, P(θr), the distribution of dihedral angle denoting k-k′-j′ correlation, P(ϕr) ⋅ (2π/σ)( d σ00/ d ωt), (2π/σ)( d σ20/ d ωt), (2π/σ)( d σ22+/ d ωt) and (2π/σ)(dσ21-/dωt) have been calculated in the center of mass frame, respectively.

Cytochemical Localization of Polysaccharides in Diplodia Maydis With Thiosemicarbazide : Evaluation of Three Fixatives For Pa:Tsc:Os Reaction

1976 ◽  
Vol 34 ◽  
pp. 48-49 ◽  
Author(s):  
Judith A. Murphy ◽  
Mary R. Thompson ◽  
A.J. Pappelis
Keyword(s):  
Reaction Center ◽  
Osmium Tetroxide ◽  
Periodic Acid ◽  
Cytochemical Localization ◽  
Thin Sections ◽  
Selective Reaction ◽  
Amorphous Character

In an attempt to identify polysaccharide components in thin sections of D. maydis, procedures were employed such that a PAS localization could be carried out. Three different fixatives were evaluated ie. glutaraldehyde, formaldehyde and paraformaldehyde. These were used in conjunction with periodic acid (PA), thiosemicarbazide(TSC), and osmium tetroxide(Os) to localize polysaccharides in V. maydis using a pre-embedded reaction procedure. Polysaccharide localization is based on the oxidation of vic-glycol groups by PA, and the binding of TSC as a selective reaction center for the formation of osmium black. The reaction product is sufficiently electron opaque, insoluble in lipids, not altered when tissue is embedded, and has a fine amorphous character.

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