Chemical Reaction Mechanism Calculation Service

The chemical reaction mechanism is the basic reaction in which basic chemical reactions occur gradually. The chemical mechanism is a theoretical speculation that attempts to describe in detail what happens at each stage of the entire chemical reaction. In most cases, the detailed steps of the reaction cannot be observed. The speculated mechanism was chosen because it is thermodynamically feasible and has experimental support in terms of isolated intermediates or other quantitative and qualitative characteristics of the reaction. It also describes each reactive intermediate, activated complex and transition state, and which bonds are broken (in what order) and which bonds are formed (in what order). The complete mechanism must also explain the reasons for using the reactants and catalysts, the stereochemistry observed in the reactants and products, all the products formed, and the amount of each product.

Overall solutions

CD ComputaBio uses the density functional theory of quantum chemistry to conduct detailed theoretical research on its reaction process and mechanism. The reactants, transition states, and products are optimized and frequency analyzed, and the corresponding stable configurations are obtained.
Starting from the transition state, scan in both directions to get the energy change trend graph on the reaction path.
We draw the change curve of the distance between the main atoms along the IRC during the reaction. The change curve shows the change of the distance between the atoms of the main change along the reaction coordinate.
Through the analysis of reaction energy and reaction rate constant, intramolecular dehydration is more likely to occur than intermolecular dehydration, and the activation energy and reaction rate constant of intramolecular dehydration are different.
The transition state was confirmed by the vibration analysis of the transition state and the intrinsic reaction coordinates.

Services items

Project name	Chemical Reaction Mechanism Calculation Service
Our services	Ab initio method The ab initio algorithm of quantum chemistry is based on independent electrons, oBm-OPPen-heimer, using three atomic coefficients and basic physical quantities of electricity, electronic mass, and plank constant, without resorting to empirical parameters, to perform all integrals of molecules. It is a strict calculation method to solve the Schrodinger equation. Density functional method Density functional method is a quantum chemical calculation method, which has fast calculation speed and accurate results. According to this theory, we can know that the properties of molecules are determined by the electron density, and the energy of the system is a function of the electron density. Density functional theory is mainly used to study condensed matter physics and computational chemistry.
Cycle	Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode	The simulation results provide you with the raw data and analysis results of molecular dynamics.
Price	Inquiry

CD ComputaBio's chemical reaction mechanism calculation service can reduce the cost of subsequent experiments. Chemical reaction mechanism calculation service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us. If you want to know more about service prices or technical details, please feel free to contact us.