Solid State Solvation Effect
نویسنده
چکیده
Emission and absorption spectra of many organic dyes in liquid solutions depend on the local electric fields generated by the surrounding polar solvent molecules. This “solvation effect” is a result of intermolecular solutesolvent interaction forces (such as dipole-dipole or dipole-induced dipole) that tend to stretch molecular bonds and shift charge distribution on molecules, altering the energy difference between the ground and excited states of the solute. Our experiments confirmed that the solvation effect is also present in molecular solids where closely packed polar molecules can generate large local electric fields. In the following two studies we develop a theoretical framework describing the effect.
منابع مشابه
A theory for time-dependent solvation structure near solid-liquid interface.
We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium state. In the present study, the theory is extended to treat dynamical aspect of the solvation; site-site Smoluchowski-Vlasov equation and surrog...
متن کاملApplication of Coincidence Doppler Broadening Spectroscopy to Hydrocarbons at Different Substance States
Coincidence Doppler broadening spectroscopy was applied to study n-hexane (C6H14), cyclohexane (C6H12) and cyclohexanone (C6H10O), at solid, as well as liquid states. The experiments were performed in parallel with traditional positron annihilation lifetime spectroscopy. Significant positron trapping by oxygen was observed in cyclohexanone; the oxygen effect is stronger in liquid state than in ...
متن کاملSolid state solvation in amorphous organic thin films.
The photoluminescence (PL) of the red laser dye DCM2, doped into blended thin films of polystyrene (PS) and the polar small molecule camphoric anhydride (CA), redshifts as the CA concentration increases. The DCM2 PL peaks at 2.20 eV (lambda=563 nm) for pure PS films and shifts to 2.05 eV (lambda=605 nm) for films with 24.5% CA (by mass). The capacitively measured electronic permittivity also in...
متن کاملSolvation effects on the band edge positions of photocatalysts from first principles.
The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid-liquid interface, but direct ab initio molecular dynamics calculations of these interfaces, while expected to be accurate, are too computationally demanding for high-throu...
متن کاملInteraction of Pyrimidine Nucleobases with Silicon Carbide Nanotube: Effect of Functionalization on Stability and Solvation
This study is about Complexes of Li doped silicon carbide nanotube with Thymine and Cytosine ingas phase and aqueous solutions. Li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by Quantum mechanical calculations in gas phase and in water.Calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...
متن کامل