Charge-transfer complexes in organic chemistry. Part VI. Solvent effects on charge-transfer absorption bands. Interpretation of the behaviour of n-donor solvents

1972 ◽  
pp. 968 ◽  
Author(s):  
O. B. Nagy ◽  
J. B. Nagy ◽  
A. Bruylants
Keyword(s):  
Organic Chemistry ◽  
Charge Transfer ◽  
Solvent Effects ◽  
Charge Transfer Complexes ◽  
Absorption Bands

scholarly journals TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution

2020 ◽  
Vol 10 (22) ◽  
pp. 8108
Author(s):  
Giacomo Saielli
Keyword(s):  
Charge Transfer ◽  
Solvent Effects ◽  
Polar Solvent ◽  
Essential Feature ◽  
Visible Range ◽  
Absorption Bands ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Td Dft ◽  
Very High

The absorption spectrum of viologen salts in a medium or low polar solvent is an essential feature that influences all its “chromic” applications, whether we are considering thermochromic, electrochromic, photochromic or chemochromic devices. The prediction by quantum chemical methods of such absorption bands, typically observed in the visible range and due to charge transfer (CT) phenomena, is a very challenging problem due to strong solvent effects influencing both the geometry and the electronic transitions. Here we present a computational protocol based on DFT to predict with very high accuracy the absorption maxima of the CT bands of a series of viologen salts in solvents of low and medium polarity. The calculations also allow a clear dissection of the solvent effects, direct and indirect, and orbital contributions to the CT band.

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