Density functional calculations of the vibronic structure of electronic absorption spectra

2004 ◽  
Vol 120 (8) ◽  
pp. 3544-3554 ◽  
Author(s):  
Marc Dierksen ◽  
Stefan Grimme
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Vibronic Structure

Toward understanding tautomeric switching in hydroxynaphthaldehydes: Characterization of electronic absorption spectra

2015 ◽  
Vol 14 (05) ◽  
pp. 1550033 ◽  
Author(s):  
Aeshah El-Amry ◽  
Shaaban A. Elroby ◽  
Oliver Kühn ◽  
Rifaat H. Hilal
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Functional Theory ◽  
Long Wavelength ◽  
Dependent Absorption ◽  
Experimental Findings ◽  
Potential Use

Long-wavelength electronic absorption spectra of 4-hydroxy-1-naphthaldehyde, its dimer complexes, and 4-hydroxy-3-(piperidine-1-ylmethyl)-1-naphthaldehyde are investigated using time-dependent density functional theory with the TPSSh functional within a continuum solvation model. The results are correlated to recent experimental findings on solvent-, pH- and concentration-dependent absorption. It is confirmed that with decreasing wavelength the spectrum is dominated by the deprotonated (360 nm–400 nm), the dimer (340 nm–370 nm) and the monomer (< 280 nm) species. The potential use of hydroxynaphthaldehydes for the design of tautomeric switches is discussed.

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