Catalytic effect of a single water molecule on the OH + CH2NH reaction

2018 ◽  
Vol 20 (6) ◽  
pp. 4297-4307 ◽  
Author(s):  
Mohamad Akbar Ali ◽  
Balaganesh M. ◽  
K. C. Lin
Keyword(s):  
Water Molecule ◽  
Catalytic Effect ◽  
Atmospheric Oxidation ◽  
Effect Of Water ◽  
Single Water Molecule

Effect of water molecule on atmospheric oxidation of imines.

High level ab initio investigation of the catalytic effect of water on formic acid decomposition and isomerization

2020 ◽  
Vol 22 (44) ◽  
pp. 25638-25651
Author(s):  
Mark E. Wolf ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Water Molecule ◽  
Formic Acid ◽  
Ab Initio ◽  
Catalytic Effect ◽  
Acid Decomposition ◽  
Effect Of Water ◽  
Formic Acid Decomposition ◽  
High Level

The formic acid decomposition pathways which can be catalyzed by the presence of a 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

The catalytic effect of water, water dimers and water trimers on H2S +3O2formation by the HO2+ HS reaction under tropospheric conditions

2016 ◽  
Vol 18 (26) ◽  
pp. 17414-17427 ◽  
Author(s):  
Tianlei Zhang ◽  
Chen Yang ◽  
Xukai Feng ◽  
Jiaxin Kang ◽  
Liang Song ◽  
...  
Keyword(s):  
Water Vapor ◽  
Catalytic Effect ◽  
Vapor Molecule ◽  
Effect Of Water ◽  
Water Vapor Molecule ◽  
Water Dimers

Catalyst X (X = H2O, (H2O)2and (H2O)3) is incorporated into the channel of H2S +3O2formation and the catalytic effect of water, water dimers and water trimers is mainly taken from the contribution of a single water vapor molecule.

The adsorption of a single water molecule on low-index C3S surfaces: A DFT approach

2019 ◽  
Vol 471 ◽  
pp. 658-663 ◽  
Author(s):  
Yue Zhang ◽  
Xinying Lu ◽  
Dongsheng Song ◽  
Songbai Liu
Keyword(s):  
Water Molecule ◽  
Single Water Molecule

A Study of Adsorption Behavior of Single Water Molecule on the Surface of Polyhedral Oligomeric Silsesquioxanes

2015 ◽  
Vol 26 (2) ◽  
pp. 541-550
Author(s):  
Li Wang ◽  
Rui-Xia Song ◽  
Min-Si Xin ◽  
Yan Meng ◽  
Wei Feng ◽  
...  
Keyword(s):  
Water Molecule ◽  
Adsorption Behavior ◽  
Polyhedral Oligomeric Silsesquioxanes ◽  
Single Water Molecule

Catalytic effect of water, water dimer, HCOOH and H2SO4 on the isomerisation of HON(O)NNO2 to ON(OH)NNO2: a mechanism study

2018 ◽  
Vol 44 (18) ◽  
pp. 1544-1553 ◽  
Author(s):  
Tian-lei Zhang ◽  
Xin-guang Lan ◽  
Ming-jie Wen ◽  
Yong-qi Zhang ◽  
Rui Wang ◽  
...  
Keyword(s):  
Catalytic Effect ◽  
Water Dimer ◽  
Mechanism Study ◽  
Effect Of Water

The Structure and Properties of Water

2016 ◽  
Author(s):  
Bruce C. Bunker ◽  
William H. Casey
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Bond Length ◽  
Electrostatic Interactions ◽  
Structure And Properties ◽  
Oxygen Anion ◽  
Lone Pairs ◽  
Tetrahedral Angle ◽  
Oxide Phases ◽  
Single Water Molecule

Water is one of the most complex fluids on Earth. Even after intense study, there are many aspects regarding the structure, properties, and chemistry of water that are not well understood. In this chapter, we highlight the attributes of water that dictate many of the reactions that take place between water and oxides. We start with a single water molecule and progress to water clusters, then finally to extended liquid and solid phases. This chapter provides a baseline for evaluating what happens when water encounters simple ions, soluble oxide complexes called hydrolysis products, and extended oxide phases. The primary phenomenon highlighted in this chapter is hydrogen bonding. Hydrogen bonding dominates the structure and properties of water and influences many water–oxide interactions. A single water molecule has eight valence electrons around a central oxygen anion. These electrons are contained in four sp3-hybridized molecular orbitals arranged as lobes that extend from the oxygen in a tetrahedral geometry. Each orbital is occupied by two electrons. Two of the lobes are bonded to protons; the other two lobes are referred to as lone pairs of electrons. The H–O–H bond angle of 104.5° is close to the tetrahedral angle of 109.5°. The O–H bond length in a single water molecule is 0.96 Ǻ. It is important to recognize that this bond length is really a measure of the electron density associated with the oxygen lone pair bonded to the proton. This is because a proton is so incredibly small (with an ionic radius of only 1.3·10−5 Ǻ) that it makes no contribution to the net bond length. The entire water molecule has a hard sphere diameter of 2.9 Ǻ, which is fairly typical for an oxygen anion. This means the unoccupied lone pairs are distended relative to the protonated lone pairs, extending out to roughly 1.9 Ǻ. The unequal distribution of charges introduces a dipole within the water molecule that facilitates electrostatic interactions with other molecules.

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