scholarly journals Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

2018 ◽  
Vol 20 (21) ◽  
pp. 14537-14544 ◽  
Author(s):  
Flip de Jong ◽  
Milica Feldt ◽  
Jonas Feldt ◽  
Jeremy N. Harvey
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
P Absorption ◽  
Dependent Density

Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach.

The Photoluminescence Properties of the Alkali Metals Functionalized Adamantane Studied by Using Linear-Response Time-Dependent Density Functional Theory (TD-DFT) Calculations

2015 ◽  
Vol 1131 ◽  
pp. 117-122
Author(s):  
Nikorn Shinsuphan ◽  
Sriprajak Krongsuk ◽  
Vittaya Amornkitbamrung
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stokes Shift ◽  
Time Dependent ◽  
Photoluminescence Properties ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
Dependent Density

The photoluminescence properties of pristine adamantane molecule have been calculated by time-dependent density functional theory (TD-DFT) within the hybrid functional level. This study aims to investigate the luminescence properties of the pristine adamantane molecule and its functionalized with neutral and ion of alkali metal to form C10H16-nXn structure (where X is Li, Li+, Na and Na+ atoms, n=1). The electronic gap of the pristine adamantane (7.15 eV) is too wide, leading to an insulator property. While all the functionalized adamantanes exhibit semiconducting behavior. The absorption and emission energies of the original structure are 6.51 eV and 5.63 eV, respectively which are in good agreement with experimental results. The pure adamantane exhibits a broad photoluminescence peak in the ultraviolet region (UV). The Stokes shift of the transition between vertical and emission is 0.88 eV which agrees well with the previous work that measures the Stokes shift of 0.7 eV. The modification of adamantane indicates that the absorption and emission gaps substantially decreases. Substituting with alkali metal causes the photoluminescence onset can be shifted from the UV to the near-IR region. These results suggest that pure and the alkali metal functionalized adamantane molecules are promoting as candidate materials for the opto-electronic applications in the ultraviolet to infrared spectral regions.

Investigating the optical properties of BOIMPY dyes using ab initio tools

2017 ◽  
Vol 19 (16) ◽  
pp. 10554-10561 ◽  
Author(s):  
Boris Le Guennic ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
Adèle D. Laurent ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Td Dft ◽  
Large Panel ◽  
Dependent Density

Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

scholarly journals Contrasting the optical properties of the different isomers of oligophenylene

2015 ◽  
Vol 17 (27) ◽  
pp. 17854-17863 ◽  
Author(s):  
Pierre Guiglion ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Optical Gap ◽  
Td Dft ◽  
Dependent Density

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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