Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

2018 ◽  
Vol 20 (5) ◽  
pp. 3581-3591 ◽  
Author(s):  
Haydar Taylan Turan ◽  
Oğuzhan Kucur ◽  
Birce Kahraman ◽  
Seyhan Salman ◽  
Viktorya Aviyente
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Photovoltaic Materials ◽  
Td Dft ◽  
Organic Photovoltaic Materials ◽  
Donor Acceptor

80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

scholarly journals Alternating polystannanes: synthesis, preparation, characterization and a computational study

2021 ◽  
Author(s):  
Shane Harrypersad
Keyword(s):  
Spectral Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Single Type ◽  
Condensation Polymerization ◽  
Functional Theory ◽  
Chemical Orientation ◽  
Td Dft ◽  
Bonding Properties

Polystannanes have been synthesized by a number of useful routes. Generally, these polymers have been limited to homopolymers containing a single type of substituent. We now demonstrated a novel condensation polymerization utilizing dialkyl or diaryl tin dihydrides and dialkyl tin diamides to prepare alternating polymers with neighbouring tin centers possessing different group functionalities. Three new alternating polystannanes containing both organically solubilizing (n-Bu, Me) and less solubilizing (Ph) side groups as well as the homopolymer dibutylpolystannane have been prepared. A variety of closely related model tristannanes using the same synthetic methodology was also completed. We have also carried out a computational study of a number of model stannanes in order to optimize structures of the oligo- and polystannanes synthetically prepared and predict their spectral properties by using time dependent density functional theory (TD-DFT). This study has yielded results that can be influential in predicting chemical orientation, bonding properties and electronics.

Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor–acceptor–donor type molecules

2017 ◽  
Vol 19 (24) ◽  
pp. 15671-15675 ◽  
Author(s):  
Teck Lip Dexter Tam ◽  
Ting Ting Lin ◽  
Ming Hui Chua
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Diagnostic Tools ◽  
Intersystem Crossing ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Donor Type ◽  
Donor Acceptor ◽  
Dependent Density

Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor–acceptor–donor type molecules.

scholarly journals Alternating polystannanes: synthesis, preparation, characterization and a computational study

2021 ◽  
Author(s):  
Shane Harrypersad
Keyword(s):  
Spectral Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Single Type ◽  
Condensation Polymerization ◽  
Functional Theory ◽  
Chemical Orientation ◽  
Td Dft ◽  
Bonding Properties

Polystannanes have been synthesized by a number of useful routes. Generally, these polymers have been limited to homopolymers containing a single type of substituent. We now demonstrated a novel condensation polymerization utilizing dialkyl or diaryl tin dihydrides and dialkyl tin diamides to prepare alternating polymers with neighbouring tin centers possessing different group functionalities. Three new alternating polystannanes containing both organically solubilizing (n-Bu, Me) and less solubilizing (Ph) side groups as well as the homopolymer dibutylpolystannane have been prepared. A variety of closely related model tristannanes using the same synthetic methodology was also completed. We have also carried out a computational study of a number of model stannanes in order to optimize structures of the oligo- and polystannanes synthetically prepared and predict their spectral properties by using time dependent density functional theory (TD-DFT). This study has yielded results that can be influential in predicting chemical orientation, bonding properties and electronics.

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)...

Spectroscopic trends in a series of Re(I) α-diimine complexes as a function of the antenna/photoisomerizable ligands: a TD-DFT and MS-CASPT2 study

2014 ◽  
Vol 92 (10) ◽  
pp. 979-986 ◽  
Author(s):  
Megumi Kayanuma ◽  
Chantal Daniel ◽  
Etienne Gindensperger
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
B3lyp Level ◽  
Ligand Charge Transfer ◽  
Td Dft ◽  
Energy Domain ◽  
Diimine Complexes

The absorption spectra of 11 rhenium(I) complexes with photoisomerizable stilbene-like ligands have been investigated by means of density functional theory (DFT). The electronic structures of the ground and excited states were determined for [Re(CO)3(N,N)(L)]+ (N,N = bpy (2,2′-bipyridine), phen (1,10-phenanthroline), Me4phen (3,4,7,8-tetramethyl-1,10-phenanthroline), ph2phen (4,7-diphenyl-1,10-phenanthroline), or Clphen (5-chloro-1,10-phenanthroline); L = bpe (1,2-bis(4-pyrydil)ethylene), stpy (4-styrylpyridine), or CNstpy (4-(4-cyano)styrylpyridine)) at the time–dependent (TD) DFT/CAM-B3LYP level of theory in vacuum and acetonitrile to highlight the effects of both antenna N,N and isomerizable L ligands. The TD-DFT spectra of two representative complexes, namely [Re(CO)3(bpy)(stpy)]+ and [Re(CO)3(phen)(bpe)]+, have been compared with MS-CASPT2 spectra. The TD-DFT spectra obtained in vacuum and acetonitrile agree rather well both with the ab initio and experimental spectra. The absorption spectroscopy of this series of molecules is characterized by the presence of three low-lying metal to ligand charge transfer (MLCT) states absorbing in the visible energy domain. The nature of the isomerizable ligands (bpe, stpy, or CNstpy) and the type of antenna ligands (bpy, phen, and substituted phen) control the degree of mixing between the MLCT and intraligand excited states, their relative energies, as well as their intensities.

Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals

2010 ◽  
Vol 14 (07) ◽  
pp. 592-604 ◽  
Author(s):  
Do Sung Huh ◽  
Sang Joon Choe
Keyword(s):  
Density Functional Theory ◽  
Standard Deviation ◽  
Density Functional ◽  
Visible Spectrum ◽  
Mean Value ◽  
Time Dependent ◽  
Dft Methods ◽  
Functional Theory ◽  
Td Dft ◽  
The Mean

The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the tested DFT methods in terms of bond length, whereas the standard deviation of bond angle in LSDA/6-311+G(d,p) was the smallest. In terms of absolute value, the mean value of LSDA/6-311+G(d,p) calculation was larger than that of M06-2X/6-311+G(d,p). We found that M06-2X/6-311+G(d,p) gave the best performance for MPa in the molecular geometries. The UV-visible spectrum was calculated with time-dependent density-functional theory (TD-DFT). Time-dependent M06-2X/6-311+G(d,p) gave the best performance for MPa in CH2Cl2 solution. In general, TD-DFT calculations in CH2Cl2 solution were more red-shifted compared with those in the solid state.

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