Chemical Bonds and Their Transformations in the Course of Chemical Reactions

1992 ◽  
Vol 57 (6) ◽  
pp. 1177-1185
Author(s):  
Robert Ponec ◽  
Martin Strnad
Keyword(s):  
Chemical Bond ◽  
Structural Transformation ◽  
Chemical Reactions ◽  
Theoretical Description ◽  
Charge Fluctuation ◽  
Chemical Bonds ◽  
Pericyclic Reactions ◽  
Charge Fluctuations ◽  
Small Charge ◽  
Classical Picture

The Julg's concept of chemical bond as a region of small charge fluctuation was generalized by incorporating into the framework of recently proposed overlap determinant method. The resulting generalization allowing a simple theoretical description of structural transformation in terms close to classical picture of disappearing and newly formed chemical bonds was applied to the analysis of several selected pericyclic reactions both allowed and forbidden. The forbidden reactions were shown to be accompanied by deeper charge fluctuations than the allowed ones.

scholarly journals The Principle of Conservation of Structural Aspect: Facilitating Visual Communication and Learning in Organic Chemistry Instruction

2019 ◽  
Author(s):  
john andraos
Keyword(s):  
Organic Chemistry ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Visual Communication ◽  
Structural Aspect ◽  
Chemical Bonds ◽  
Journal Articles ◽  
Chemistry Instruction ◽  
Individual Reaction ◽  
Training Exercises

<p>An effective pedagogical method is presented for the visual communication of chemical reactions learned in organic chemistry undergraduate courses. The basis for the method is the preservation of the visual aspect of reactant and product structures so that the tracking of cleaved and formed chemical bonds is made self-evident. This consequently leads to improved clarity of presentation and a better understanding and grasp of proposed reaction mechanisms to explain product outcomes. The method is demonstrated for a variety of individual reaction types and synthesis plans. Various visual training exercises are also presented using ChemDraw Ultra 7.0 software and literature table of contents (TOC) graphics appearing in journal articles.</p><br>

System Analysis and Control of the Influence of a Mixed Type of Chemical Bond in Substances and Materials on their Structure and Properties

2021 ◽  
Vol 887 ◽  
pp. 551-556
Author(s):  
O.S. Sirotkin ◽  
R.O. Sirotkin ◽  
M.Yu. Perukhin
Keyword(s):  
Chemical Bond ◽  
System Analysis ◽  
Energy Structure ◽  
Chemical Bonds ◽  
Computer Programme ◽  
Structure And Properties ◽  
Materials Development ◽  
Metallic Material ◽  
Bond Type ◽  
And Control

Nowadays, a lot of information on structure and properties of a wide variety of substances and materials has been accumulated. Yet, there is a lack of systemic universal approaches to assessing their structure and properties, including developing the effective approaches for monitoring and analysing various materials. It is of special interest in this respect to assess the effects of the chemical bond type on structure and properties of substances and materials. However, searching for necessary data on the effects of chemical bonds on structure of substances and materials is a rather laborious process. The authors, relying on the intermediate nature of chemical bonds of compounds of elements in any metallic and non-metallic material, as well as the system of chemical bonds and compounds developed by them in the form of a “Chemical Triangle”, produced an algorithm for creating a computer programme. It implies systematising of the database on the effect of chemical bond type on its length and energy, structure and various physicochemical and mechanical properties of homo-and heteronuclear compounds and materials. Development of such a specialised computer programme greatly simplifies this process, providing more efficient analysis and control of materials.

Chemical Reaction Kinetics in Solution

2004 ◽  
Author(s):  
W. Ronald Fawcett
Keyword(s):  
Reaction Kinetics ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Physical Property ◽  
Theoretical Description ◽  
Time Range ◽  
Chemical Changes ◽  
Elementary Reactions ◽  
Chemical Reaction Kinetics ◽  
Liquid Solutions

The kinetics of chemical reactions were first studied in liquid solutions. These experiments involved mixing two liquids and following the change in the concentration of a reactant or product with time. The concentration was monitored by removing a small sample of the solution and stopping the reaction, for example, by rapidly lowering the temperature, or by following a physical property of the system in situ, for example, its color. Although the experiments were initially limited to slow reactions, they established the basic laws governing the rate at which chemical changes occur. The variables considered included the concentrations of the reactants and of the products, the temperature, and the pressure. Thus, the reacting system was examined using the variables normally considered for a system at equilibrium. Most reactions were found to be complex, that is, to be made up of several elementary steps which involved one or two reactants. As the fundamental concepts of chemical kinetics developed, there was a strong interest in studying chemical reactions in the gas phase. At low pressures the reacting molecules in a gaseous solution are far from one another, and the theoretical description of equilibrium thermodynamic properties was well developed. Thus, the kinetic theory of gases and collision processes was applied first to construct a model for chemical reaction kinetics. This was followed by transition state theory and a more detailed understanding of elementary reactions on the basis of quantum mechanics. Eventually, these concepts were applied to reactions in liquid solutions with consideration of the role of the non-reacting medium, that is, the solvent. An important turning point in reaction kinetics was the development of experimental techniques for studying fast reactions in solution. The first of these was based on flow techniques and extended the time range over which chemical changes could be observed from a few seconds down to a few milliseconds. This was followed by the development of a variety of relaxation techniques, including the temperature jump, pressure jump, and electrical field jump methods. In this way, the time for experimental observation was extended below the nanosecond range.

Surface Structure of Sulfur Coated GaAs

1989 ◽  
Vol 163 ◽  
Author(s):  
Yoshihisa Fujisaki ◽  
Shigeo Goto
Keyword(s):  
Electron Beam ◽  
Surface Structure ◽  
Chemical Bond ◽  
Photoelectron Spectroscopy ◽  
Strong Dependence ◽  
High Energy ◽  
Chemical Bonds ◽  
High Energy Electron ◽  
X Ray ◽  
Beam Diffraction

AbstractSurface structure of (NH4)2S treated GaAs. is investigated using PL (PhotoLuminescence), XPS (X-ray Photoelectron Spectroscopy) and RHEED (Reflection of High Energy Electron beam Diffraction). The data taken with these techniques show the strong dependence upon the crystal orientations coming from the stabilities of chemical bonds of Ga-S and As-S on GaAs crystals. The greater enhancement of PL intensity, the clearer RHEED patterns and the smaller amount of oxides on (111)A than (111)B implies the realization of a more stable structure composed mainly of the Ga-S chemical bond.

Kinetics of Potassium Dihydrogen Phosphate Single-Crystal Growth Mapped by the Chemical Bond Simulation

2012 ◽  
Vol 554-556 ◽  
pp. 31-34 ◽  
Author(s):  
Xu Zhang ◽  
De Xiang Jia
Keyword(s):  
Chemical Bond ◽  
Crystal Morphology ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
Chemical Bonds ◽  
Potassium Dihydrogen ◽  
Solution Interface ◽  
Shape Controlled ◽  
Kinetics Of ◽  
Kdp Crystals

A chemical bond simulation was proposed to quantitatively calculate the growth rate from the kinetic model of the crystal-solution interface. When this approach was applied to the cases of potassium dihydrogen phosphate (KDP) crystals grown from the solution with different surpersaturation, the growth behaviors of KDP crystals were predicted and the calculated results were consistent with the experimental data. These results demonstrate that regulating the distribution of the chemical bonds between the crystal and solution interfaces can effectively control the crystal morphology. Seeding experiments with the chemical bond simulation may have significant potential towards the development of shape-controlled growth with defined conditions.

Electron Pairing and Chemical Bonds

1994 ◽  
Vol 59 (3) ◽  
pp. 505-516 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Population Analysis ◽  
Structural Formula ◽  
Chemical Bonds ◽  
Electron Pairing ◽  
Theoretical Evidence ◽  
Simple Molecules ◽  
Classical Picture

The recently proposed population analysis of pair densities is applied to the investigation of molecular structure of several simple molecules. The values of pairon populations straightforwardly reproduce the classical structural formula including the multiplicity of the bonds and provide thus the so far missing link between quantum chemical and Lewis's classical picture of bonding. As demonstrated, the formalism of the proposed approach provides strong theoretical evidence for the frequently expected but so far elusive role of electron pairing in chemical bonding.

scholarly journals Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores

2008 ◽  
Vol 2008 ◽  
pp. 1-13 ◽  
Author(s):  
Veronica Vaida ◽  
Karl J. Feierabend ◽  
Nabilah Rontu ◽  
Kaito Takahashi
Keyword(s):  
Solar Radiation ◽  
Electronic State ◽  
Chemical Bond ◽  
Wavelength Range ◽  
Chemical Reactions ◽  
Energy Barrier ◽  
Bond Energies ◽  
Vibrational States ◽  
Vibrational Levels ◽  
Combination Bands

Atmospheric chemical reactions are often initiated by ultraviolet (UV) solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical reactions. Experimental and theoretical O–H intensities of several carboxylic acids, alcohols, and peroxides are presented. The importance of combination bands in spectra at chemically relevant energies is examined in the context of atmospheric photochemistry. Candidate systems for overtone-initiated chemistry are provided, and their lowest energy barrier for reaction and the minimum quanta of O–H stretch required for reaction are calculated. We conclude with a discussion of the major pathways available for overtone-induced reactions in the atmosphere.

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