On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

2016 ◽  
Vol 12 (10) ◽  
pp. 4925-4933 ◽  
Author(s):  
Alessio Petrone ◽  
Paola Cimino ◽  
Greta Donati ◽  
Hrant P. Hratchian ◽  
Michael J. Frisch ◽  
...  
Keyword(s):  
Driving Force ◽  
Density Functional ◽  
Fluorescent Protein ◽  
Reaction Path ◽  
Protein A ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Green Fluorescent ◽  
Intrinsic Reaction Path

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.

scholarly journals Effect of Nitrogen Cation as “Electron Trap” at π-Linker on Properties for p-Type Photosensitizers: DFT Study

Molecules ◽  
2019 ◽  
Vol 24 (17) ◽  
pp. 3134 ◽  
Author(s):  
Zhi-Dan Sun ◽  
Jiang-Shan Zhao ◽  
Xue-Hai Ju ◽  
Qi-Ying Xia
Keyword(s):  
Driving Force ◽  
Density Functional ◽  
Electron Trap ◽  
Hole Injection ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Harvesting Efficiency ◽  
Light Harvesting Efficiency ◽  
P Type

On the basis of thieno(3,2-b)thiophene and dithieno[3,2-b:2′,3′-d]thiophene (T2 and T3 moieties) as π-linker, the A, D and S series dyes were designed to investigate the effect of the introducing N+ as an “electron trap” into T2 and T3 on the properties of the dyes. The optimized structures, electronic and optical properties were investigated by the density functional theory (DFT) and time-dependent DFT (TD-DFT). The results show that the properties of the dyes are sensitive to the N+ position in π-linkers. D series dyes with electron-withdrawing units located near the donor have better properties than the corresponding A series with the electron-withdrawing units located near the acceptor. For A and D series, the N+ modified dye named T2N+1-d displays the largest red shift of the UV–vis absorption, the maximum integral values of the adsorption-wavelength curves over the visible light, the highest light harvesting efficiency (LHE, 0.996), and the strongest adsorption energy (−44.33 kcal/mol). T2N+1-d also has a large driving force of hole injection (ΔGinj, −0.74 eV), which results in a more efficient hole injection. Bearing a lengthier π-linker than T2N+1-d, the properties of T2N+1-s are further improved. T2N+1-d moiety or its increased conjugated derivatives may be a promising π-linker.

scholarly journals Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 12170-12178 ◽  
Author(s):  
Quanjiang Li ◽  
Qianqian Ding ◽  
Weihua Lin ◽  
Jiangcai Wang ◽  
Maodu Chen ◽  
...  
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Bimetallic Nanoclusters ◽  
Surface Enhanced ◽  
Td Dft ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
Dependent Density

In this study, we theoretically investigated the Raman and absorption spectra of pyrazine adsorbed on Au5Al5 bimetallic nanoclusters by a time-dependent density functional theory (TD-DFT) method.

Luminescence properties and optimized structural conformations of the S0, S1 and T1 states of a tetranuclear formamidinate complex based on AuI and AgI metal ions

2019 ◽  
Vol 75 (7) ◽  
pp. 985-989
Author(s):  
Wayne Hsu
Keyword(s):  
Metal Ions ◽  
Excited States ◽  
Ground State ◽  
Density Functional ◽  
Metal Salts ◽  
Time Dependent ◽  
Functional Theory ◽  
Planar Conformation ◽  
Ligand Charge Transfer ◽  
Td Dft

N,N′-Bis(pyridin-4-yl)formamidine (4-pyfH) was reacted with AuI and AgI metal salts to form a novel tetranuclear complex, tetrakis[μ-N,N′-bis(pyridin-4-yl)formamidinato]digold(I)disilver(I), [Ag2Au2(C11H9N4)2] or [Au x Ag4–x (4-pyf)4] (x = 0–4), 1, which is supported by its metallophilicity. Due to the potential permutation of the coordinated metal ions, six different canonical structures of 1 can be obtained. Complex 1 shows an emission at 501 nm upon excitation at 375 nm in the solid state and an emission at 438 nm upon excitation at 304 nm when dispersed in methanol. Time-dependent density functional theory (TD-DFT) calculations confirmed that these emissions can be ascribed to metal-to-ligand charge transfer (MLCT) processes. Moreover, the calculations of the optimized structural conformations of the S0 ground state, and the S1 and T1 excited states are discussed and suggest a distorted planar conformation for the tetranuclear Au2Ag2 complex.

The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

2017 ◽  
Vol 5 (30) ◽  
pp. 7510-7520 ◽  
Author(s):  
Ling-Jun He ◽  
Wei Wei ◽  
Jie Chen ◽  
Ran Jia ◽  
Jian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Organic Dyes ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Overall Performance

A series of D–[De–π–A]n (n = 1, 2, 3) organic dyes have been theoretically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches.

Sign in / Sign up

Export Citation Format

Share Document