They have +q and -q charges. And two point charges separated by L form an electric dipole.
The dipole moment is a physical quantity that describes the distribution of charge. It is a vector and is represented by μ. For an electric dipole consisting of only two point charges, the direction of the dipole moment is from negative charge to positive charge, and the value is the electric quantity q times the distance L (μ=q*L). The international unit of dipole moment is C·m, but in many cases, people still use D as the unit (named after physical chemist Peter Debye). The conversion relationship is:
1 D = 3.33564 × 10−30 C·m
For molecular systems, a simple empirical model can be used to obtain the dipole moments of the entire molecule from the vector addition of the dipole moments of different chemical bonds. Through quantum chemistry calculations, we can obtain the electron density of each point in space, and then calculate it. The symmetry of the molecule (in a broad sense, the spatial distribution of atoms) and the electronegativity of the bonding atoms determine the dipole moment of the molecule.
Since the molecular dipole moment is closely related to the polarity of the molecule and the molecular configuration, by calculating the dipole moment, ComputaBio can help you to determine the physical and chemical properties related to the polarity of the molecule and the molecular configuration.
The process of calculating the dipole moment:
First optimize the molecular structure to find the conformation with the lowest energy.
Use the optimized molecule as the initial structure, and use a larger basis set to calculate the dipole moment.
As mentioned above, since the polarity and configuration of a molecule are closely related to the dipole moment of the molecule, we can judge the polarity of a specific molecule by calculating the dipole moment of the molecule. In addition, by calculating the dipole moments of different configurations of molecules and comparing them with experimental values, we can also judge the configurations of molecules.
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It should be noted that the applied electric field will cause the molecules to induce dipole moment, meaning the solvent will affect the dipole moment. We should consider this in the research process. Also, the choice of method and basis set also has a great influence on the calculated value of dipole moment.
ComputaBio' dipole moment calculation service can reduce the cost of later experimental screening. Dipole Moment 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.