Abstract
A new binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates was synthesized and characterized.12 In this paper, charge and energy transfer in binaphthalene molecule with two spiropyran units are theoretically investigated with quantum chemistry method, as well as 2D and 3D real space analysis methods, since molecule construction with photoinduced electron transfer or charge transfer is one of the most frequently used pathways for building useful sensors and molecular machines. The orientation and strength of transition dipole moment in absorption spectra are obtained by 3D transition density. The orientation and results of intramolecular charge transfer on the excitation are obtained with 3D charge difference densities. The electron-hole coherence and excitation delocalization in absorption spectra are investigated with 2D contour plots of transition density matrix. Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results reveal the relationship between the function of sensor and the excited state properties of the structure and transformation of the compound, upon addition of acid and base in absorption spectra.
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