Exploring the role of a single water molecule in the tropospheric reaction of glycolaldehyde with an OH radical: a mechanistic and kinetics study

RSC Advances ◽  
2016 ◽  
Vol 6 (35) ◽  
pp. 29080-29098 ◽  
Author(s):  
Ramanpreet Kaur ◽  
Vikas Vikas
Keyword(s):  
Water Molecule ◽  
Hydrogen Abstraction ◽  
Oh Radical ◽  
Kinetics Study ◽  
Single Water Molecule ◽  
Atmospheric Reaction

This work reveals that though a single-water molecule decelerates the atmospheric reaction between the glycolaldehyde and OH radical, however, it facilitates the cis–​trans interconversion along the hydrogen-abstraction pathways.

Reaction mechanism, energetics, and kinetics of the water-assisted thioformaldehyde + ˙OH reaction and the fate of its product radical under tropospheric conditions

2020 ◽  
Vol 22 (18) ◽  
pp. 10027-10042 ◽  
Author(s):  
Parandaman Arathala ◽  
Mark Katz ◽  
Rabi A. Musah
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Oh Radical ◽  
Single Water Molecule ◽  
Kinetics Of

The reaction of thioformaldehyde with OH radical assisted by a single water molecule in the atmosphere is negligible.

scholarly journals Role of Mg Impurity in the Water Adsorption over Low-Index Surfaces of Calcium Silicates: A DFT-D Study

Minerals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 665
Author(s):  
Chongchong Qi ◽  
Qiusong Chen ◽  
Andy Fourie
Keyword(s):  
Water Molecule ◽  
Density Functional ◽  
Water Adsorption ◽  
Dissociative Adsorption ◽  
Mg Doping ◽  
Calcium Silicates ◽  
Single Water Molecule ◽  
The Impact ◽  
Mg Doped

Calcium silicates are the most predominant phases in ordinary Portland cement, inside which magnesium is one of the momentous impurities. In this work, using the first-principles density functional theory (DFT), the impurity formation energy (Efor) of Mg substituting Ca was calculated. The adsorption energy (Ead) and configuration of the single water molecule over Mg-doped β-dicalcium silicate (β-C2S) and M3-tricalcium silicate (M3-C3S) surfaces were investigated. The obtained Mg-doped results were compared with the pristine results to reveal the impact of Mg doping. The results show that the Efor was positive for all but one of the calcium silicates surfaces (ranged from −0.02 eV to 1.58 eV), indicating the Mg substituting for Ca was not energetically favorable. The Ead of a water molecule on Mg-doped β-C2S surfaces ranged from –0.598 eV to −1.249 eV with the molecular adsorption being the energetically favorable form. In contrast, the Ead on M3-C3S surfaces ranged from −0.699 eV to −4.008 eV and the more energetically favorable adsorption on M3-C3S surfaces was dissociative adsorption. The influence of Mg doping was important since it affected the reactivity of surface Ca/Mg sites, the Ead of the single water adsorption, as well as the adsorption configuration compared with the water adsorption on pristine surfaces.

On the Photoabsorption by Permanganate Ions in Vacuo and the Role of a Single Water Molecule. New Experimental Benchmarks for Electronic Structure Theory

ChemPhysChem ◽  
2013 ◽  
Vol 14 (6) ◽  
pp. 1133-1137 ◽  
Author(s):  
Jørgen Houmøller ◽  
Sydney H. Kaufman ◽  
Kristian Støchkel ◽  
Lokesh C. Tribedi ◽  
Steen Brøndsted Nielsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Molecule ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Single Water Molecule

scholarly journals Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces

2020 ◽  
Vol 493 (2) ◽  
pp. 2523-2527 ◽  
Author(s):  
J Enrique-Romero ◽  
S Álvarez-Barcia ◽  
F J Kolb ◽  
A Rimola ◽  
C Ceccarelli ◽  
...  
Keyword(s):  
Water Molecule ◽  
Energy Barrier ◽  
Density Functional ◽  
High Energy ◽  
Functional Theory ◽  
Radical Coupling ◽  
High Energy Barrier ◽  
Single Water Molecule ◽  
Complex Organic

ABSTRACT The formation of interstellar complex organic molecules is currently thought to be dominated by the barrierless coupling between radicals on the interstellar icy grain surfaces. Previous standard density functional theory (DFT) results on the reactivity between CH3 and HCO on amorphous water surfaces showed that the formation of CH4 + CO by H transfer from HCO to CH3 assisted by water molecules of the ice was the dominant channel. However, the adopted description of the electronic structure of the biradical (i.e. CH3/HCO) system was inadequate [without the broken-symmetry (BS) approach]. In this work, we revisit the original results by means of BS-DFT both in gas phase and with one water molecule simulating the role of the ice. Results indicate that the adoption of BS-DFT is mandatory to describe properly biradical systems. In the presence of the single water molecule, the water-assisted H transfer exhibits a high energy barrier. In contrast, CH3CHO formation is found to be barrierless. However, direct H transfer from HCO to CH3 to give CO and CH4 presents a very low energy barrier, hence being a potential competitive channel to the radical coupling and indicating, moreover, that the physical insights of the original work remain valid.

Can a single water molecule really affect the HO2 + NO2 hydrogen abstraction reaction under tropospheric conditions?

2015 ◽  
Vol 17 (22) ◽  
pp. 15046-15055 ◽  
Author(s):  
Tianlei Zhang ◽  
Rui Wang ◽  
Hao Chen ◽  
Suotian Min ◽  
Zhiyin Wang ◽  
...  
Keyword(s):  
Water Molecule ◽  
Hydrogen Abstraction ◽  
Branching Ratio ◽  
Abstraction Reaction ◽  
Single Water Molecule ◽  
Hydrogen Abstraction Reaction

During the HO2 + NO2 reaction, hydrogen abstraction by a single water molecule not only changes the branching ratio of HONO and HNO2 formation, but also introduces different features with respect to the naked reaction, acting as a reactant that leads to the production of HNO3.

scholarly journals Cover Picture: On the Photoabsorption by Permanganate Ions in Vacuo and the Role of a Single Water Molecule. New Experimental Benchmarks for Electronic Structure Theory (ChemPhysChem 6/2013)

ChemPhysChem ◽  
2013 ◽  
Vol 14 (6) ◽  
pp. 1085-1085
Author(s):  
Jørgen Houmøller ◽  
Sydney H. Kaufman ◽  
Kristian Støchkel ◽  
Lokesh C. Tribedi ◽  
Steen Brøndsted Nielsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Molecule ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Single Water Molecule

Catalytic effect of a single water molecule on the atmospheric reaction of HO2 + OH: fact or fiction? A mechanistic and kinetic study

RSC Advances ◽  
2013 ◽  
Vol 3 (20) ◽  
pp. 7381 ◽  
Author(s):  
Tianlei Zhang ◽  
Wenliang Wang ◽  
Chunying Li ◽  
Yongmei Du ◽  
Jian Lü
Keyword(s):  
Water Molecule ◽  
Kinetic Study ◽  
Catalytic Effect ◽  
Single Water Molecule ◽  
Atmospheric Reaction
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