科研之友
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摘要
In this work, the authors determined the equilibrium structure of 4-cyano-4 '-n-pentylbiphenyl (CB5) and its dimers in vacuum using the quantum-chemical methods B3LYP/6-31G and B3LYP/6-31G**. The influence of the internal constant electric field was taken into account using the density functional theory method. Destruction of the equilibrium geometries and changes in the electronic structure of CB5 dimers under the external electrostatic field also were determined. If the vector of the external field is directed along the dipole moment of the dimer in vacuum, the molecules are oriented parallel to each other, demonstrating the phenomenon of self-organization.
- 出版日期2015-5
