Calculation Service of Chemical Isomers

In chemistry, isomers are molecules or polyatomic ions with identical chemical formulas but distinct arrangements of atoms in space. Isomers do not necessarily share similar properties. Two main forms of isomerism are structural isomerism (or constitutional isomerism, in which bonds differ) and stereoisomerism (or spatial isomerism, in which the orientations of atoms differ). A molecule often has many conformations, each with a different energy. In the equilibrium state, the proportions of various conformations are also different.

Types of isomers.Figure 1. Types of isomers, including position isomers 2-fluoropropane and 1-fluoropropane on the left.

Overall solutions

  • The ab initio method can be used to calculate the structure of molecular isomers.
  • Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.
  • Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. 

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Project name Calculation Service of Chemical Isomers
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Deliverables We provide you with raw data and analysis service.
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Calculation Service of Chemical Isomers

CD ComputaBio' calculation service of chemical isomers can significantly reduce the cost of later experiments. Calculation service of chemical isomers is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

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