Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

2008 ◽  
Vol 112 (7) ◽  
pp. 2207-2217 ◽  
Author(s):  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Light Harvesting ◽  
Photophysical Properties ◽  
Natural Light ◽  
Light Harvesting Complexes ◽  
Functional Theory

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)...

scholarly journals Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

2019 ◽  
Vol 9 (12) ◽  
pp. 2567 ◽  
Author(s):  
Dongpeng Zhao ◽  
Qiuchen Lu ◽  
Runzhou Su ◽  
Yuanzuo Li ◽  
Meiyu Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fourier Transforms ◽  
Light Harvesting ◽  
Absorption Peak ◽  
Conduction Band Edge ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Photoelectric Properties ◽  
Reorganization Energies

The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

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.

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

scholarly journals Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

2016 ◽  
Vol 18 (36) ◽  
pp. 25176-25182 ◽  
Author(s):  
Liam Wilbraham ◽  
François-Xavier Coudert ◽  
Ilaria Ciofini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Time Dependent ◽  
Functional Theory ◽  
Metal Organic

Photoluminescence of zinc and cadmium-based metal–organic frameworks has been characterized using density functional theory (DFT) and time-dependent DFT.

Preparation and Photophysical Properties of All-trans Acceptor–π-Donor (Acceptor) Compounds Possessing Obvious Solvatochromic Effects

2017 ◽  
Vol 70 (9) ◽  
pp. 1048
Author(s):  
Yu-Lu Pan ◽  
Zhi-Bin Cai ◽  
Li Bai ◽  
Sheng-Li Li ◽  
Yu-Peng Tian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Photon Absorption ◽  
Linear Absorption ◽  
Functional Theory ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Donor Acceptor

A series of all-trans acceptor–π-donor (acceptor) compounds (BAQ, SFQ, BLQ, and XJQ) were conveniently synthesised and characterised by infrared, nuclear magnetic resonance, mass spectrometry, and elemental analysis. Their photophysical properties, including linear absorption, one-photon excited fluorescence, two-photon absorption, and two-photon excited fluorescence, were systematically investigated. All the compounds show obvious solvatochromic effects, such as significant bathochromic shifts of the emission spectra and larger Stokes shifts in more polar solvents. Under excitation from a femtosecond Ti : sapphire laser with a pulse width of 140 fs, they all exhibit strong two-photon excited fluorescence, and the two-photon absorption cross-sections in THF are 851 (BAQ), 216 (SFQ), 561 (BLQ), and 447 (XJQ) GM respectively. A combination of density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches was used to investigate the relationships between the structures and the photophysical properties of these compounds. The results show that they may have a potential application as polarity-sensitive two-photon fluorescent probes.

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