Anthracene Based AIE Active Probe for Colorimetric and Fluorimetric Detection of Cu2+ Ions

2019 ◽  
Vol 233 (7) ◽  
pp. 895-911 ◽  
Author(s):  
Abdullah G. Al-Sehemi ◽  
Ahmad Irfan ◽  
Mehboobali Pannipara ◽  
Mohammed A. Assiri ◽  
Abul Kalam
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Photophysical Properties ◽  
Functional Theory ◽  
Water Fraction ◽  
Cu Complex ◽  
Active Probe ◽  
And Function ◽  
Intra Molecular Charge Transfer ◽  
Metal Charge Transfer

Abstract A novel aggregation induced emission (AIE) active anthracene based dihydroquinazolinone derivative (probe 1) has been synthesized and characterized by means of spectroscopic methods. The photophysical properties of this probe have been investigated in solvents of different polarity display that fluorescence states are of intramolecular charge transfer (ICT) character. Probe 1 show clear AIE behavior in water/THF mixture on reaching water fraction 95%. The AIE behavior of probe 1 have been exploited for the detection of metal ions in aqueous solution which reveals high selectivity and sensitivity towards Cu2+ ions by colorimetrically and function as a chemosensor in a remarkable turn-off fluorescence manner. Further, the experimental results were investigated by computational means by optimizing the ground state geometries of probe 1 and probe 1-Cu complex using density functional theory (DFT) at B3LYP/6-31G∗∗ and B3LYP/6-31G∗∗(LANL2DZ) levels of theory. Intra-molecular charge transfer was observed in probe 1 while ligand to metal charge transfer (LMCT) for probe 1-Cu complex.

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

2018 ◽  
Vol 20 (6) ◽  
pp. 3911-3917 ◽  
Author(s):  
Takao Otsuka ◽  
Masato Sumita ◽  
Hironori Izawa ◽  
Kenji Morihashi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Excited States ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

Inter-molecular charge transfer (SET) and intra-molecular charge transfer (SM1) excited states are involved in the photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide.

Synthesis of luminescent cocrystals based on fluoranthene and the analysis of weak interactions and photophysical properties

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Pengfei Wu ◽  
Long Zhou ◽  
Shuwei Xia ◽  
Liangmin Yu
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Spectroscopic Analysis ◽  
Weak Interactions ◽  
Photophysical Properties ◽  
Luminescent Materials ◽  
Functional Theory ◽  
Fluorescent Materials ◽  
Bonding Density ◽  
Transfer Properties

A series of luminescent cocrystals with fluoranthene (C16H10) as the fluorophore and benzene-1,2,4,5-tetracarbonitrile (TCNB, C10H2N4), 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile (TFP, C8F4N2) and 1,2,3,4,5,6,7,8-octafluoronaphthalene (OFN, C10F8) as the coformers was designed and synthesized. Structure analysis revealed that these layered structures were due to charge transfer, π–π interactions and hydrogen bonding. Density functional theory (DFT) calculations show that fluoranthene–TCNB and fluoranthene–TFP have charge-transfer properties, while fluoranthene–OFN does not, indicating that fluoranthene–OFN has arene–perfluoroarene (AP) interactions, which was also demonstrated by spectroscopic analysis, which shows that the photophysical properties of luminescent materials can be tuned by forming cocrystals. These results all prove that utilizing supramolecular cocrystals to develop new fluorescent materials is an effective strategy, which has much potential in optoelectronic applications.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

scholarly journals Solution-Processed OLEDs Based on Thermally Activated Delayed Fluorescence Copper(I) Complexes with Intraligand Charge-Transfer Excited State

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1125
Author(s):  
Teng Teng ◽  
Jinfan Xiong ◽  
Gang Cheng ◽  
Changjiang Zhou ◽  
Xialei Lv ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Delayed Fluorescence ◽  
Quantum Yields ◽  
Functional Theory ◽  
Solution Processed ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Wide Range

A new series of tetrahedral heteroleptic copper(I) complexes exhibiting efficient thermally-activated delayed fluorescence (TADF) in green to orange electromagnetic spectral regions has been developed by using D-A type N^N ligand and P^P ligands. Their structures, electrochemical, photophysical, and electroluminescence properties have been characterized. The complexes exhibit high photoluminescence quantum yields (PLQYs) of up to 0.71 at room temperature in doped film and the lifetimes are in a wide range of 4.3–24.1 μs. Density functional theory (DFT) calculations on the complexes reveal the lowest-lying intraligand charge-transfer excited states that are localized on the N^N ligands. Solution-processed organic light emitting diodes (OLEDs) based on one of the new emitters show a maximum external quantum efficiency (EQE) of 7.96%.

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 Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

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