Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models

2014 ◽  
Vol 1040-1041 ◽  
pp. 321-327 ◽  
Author(s):  
Siwar Chibani ◽  
Denis Jacquemin ◽  
Adèle D. Laurent
Keyword(s):  
Solvent Effects ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Implicit And Explicit

Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans

2004 ◽  
Vol 69 (1) ◽  
pp. 47-62 ◽  
Author(s):  
Yinghong Sheng ◽  
Jerzy Leszczynski
Keyword(s):  
Solvent Effects ◽  
Emission Spectra ◽  
Molecular Structures ◽  
Open Form ◽  
Geometrical Parameters ◽  
Excitation Energies ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Donor Acceptor ◽  
The Impact

The effects of substituents and solvents on the molecular structures, excitation energies and emission energies of a series of donor-acceptor substituted spiropyrans were investigated using the density functional methods. Different donor-acceptor pairs lead to alternations of the molecular structures. A relationship between the strengths of donor-acceptor pairs and the structural parameter BLA (bond length alternation) was examined and discussed. The impact on geometrical parameters induced by the solvents is more significant than that caused by the substituents, as indicated by the larger BLA changes. The substituent and solvent effects on the UV absorption and emission spectra of open-form spiropyrans were studied by the TD-DFT method. The absorption maxima of open-form spiropyrans are expected to red shift, and the emission are expected to blue shift as the strengths of donor-acceptor pairs and the polarities of solvents increase. A simple model was adopted to mimic the substituent and solvent effects, in the framework of AM1, employing Sparkles to create an external electric field on the open-form spiropyran, in order to induce a systematical polarization of the molecular equilibrium geometry and the electronic configuration.

The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin

2019 ◽  
Vol 21 (8) ◽  
pp. 4613-4623 ◽  
Author(s):  
Cristina García-Iriepa ◽  
Madjid Zemmouche ◽  
Miguel Ponce-Vargas ◽  
Isabelle Navizet
Keyword(s):  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation ◽  
P Absorption

Absorption and emission energies calculation covering both implicit and explicit solvation models using oxyluciferin as the case of study.

scholarly journals Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family

2019 ◽  
Vol 21 (18) ◽  
pp. 9246-9254 ◽  
Author(s):  
G. V. Baryshnikov ◽  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
N. N. Karaush-Karmazin ◽  
V. A. Minaeva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Behavior

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally.

Fine structure of the absorption and emission spectra of NI2+-ions in BALiF3

1995 ◽  
Vol 135 (1-4) ◽  
pp. 15-18 ◽  
Author(s):  
E. Martins ◽  
S. L. Baldochi ◽  
S. P. Morato ◽  
N. D. Vieira ◽  
A. Luci ◽  
...  
Keyword(s):  
Fine Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra
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