A Computational Study Investigating the Energetics and Kinetics of the HNCO + (CH3)2NH Reaction Catalyzed by a Single Water Molecule

2017 ◽  
Vol 121 (44) ◽  
pp. 8465-8473 ◽  
Author(s):  
Arathala Parandaman ◽  
Chanin B. Tangtartharakul ◽  
Manoj Kumar ◽  
Joseph S. Francisco ◽  
Amitabha Sinha
Keyword(s):  
Water Molecule ◽  
Computational Study ◽  
Single Water Molecule ◽  
Kinetics Of

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.

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

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.

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Catalytic Action of a Single Water Molecule in a Proton-Migration Reaction

2010 ◽  
Vol 122 (29) ◽  
pp. 5018-5021 ◽  
Author(s):  
Yoshiyuki Matsuda ◽  
Ayako Yamada ◽  
Ken-ichi Hanaue ◽  
Naohiko Mikami ◽  
Asuka Fujii
Keyword(s):  
Water Molecule ◽  
Catalytic Action ◽  
Proton Migration ◽  
Single Water Molecule
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