The reaction mechanism is of great significance in organic chemistry. Through the reaction mechanism, it is possible to (1) find the patterns of organic reactions to optimize the reaction efficiency and increase the reaction yield; (2) design new reactions to expand the application range of the reaction and so on. The complete reaction mechanism is usually needed to consider the breakage and formation of bonds and the formation of corresponding transition states, and sometimes also need to consider the catalyst and the stereochemistry of the reaction.

Figure 1. Potential energy diagram of benzoin condensation reaction. (From J. Am. Chem. Soc. 2015)

Method

• ab initio algorithm

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 methods to solve the Schrodinger equation.

• Density functional method

Density functional method is a quantum chemical calculation method with fast calculation speed to obtain accurate results. According to this theory, we can know that the properties of molecules are determined by electron density, and the energy of the system is the functional of electron density. Density functional method is mostly used for studying condensed matter physics and computational chemistry.

Overall solutions

At present, although the reaction mechanism can be confirmed experimentally, it is difficult to confirm the transition state structure in the reaction process. In recent years, with the development of quantum chemistry calculations, density functional theory DFT technology has become a powerful means to confirm the mechanism of organic reactions. CD ComputaBio provides you with professional calculation services in the reaction mechanism using quantum chemistry methods.

Our services

CD ComputaBio can offer you but not limited to:

• QM/MM computing service
• Density functional theory calculation
• Molecular electrostatic potential (MEP) calculation
• Natural bond orbit analysis (NBO) service

CD ComputaBio' chemical reaction mechanism calculation service can reduce the cost of later 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.