scholarly journals A Novel Phosphorescent Iridium(III) Complex Bearing Formamide for Quantitative Fluorine Anion Detection

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1190
Author(s):  
Song Guo ◽  
Chaoxiong Guo ◽  
Zhao Lu ◽  
Linlin Du ◽  
Man Gao ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Critical Role ◽  
Fluorine Content ◽  
Amide Proton ◽  
Skeletal System ◽  
Excellent Performance ◽  
Phosphorescence Quenching ◽  
Anion Detection ◽  
Fluorine Anion

Fluorine anion plays a critical role for human health, especially for the teeth and the skeletal system, and a deficiency or excess of fluorine anion will result in various diseases. Thus, the accurate and timely detection of fluorine content is of great importance. Herein, a novel and sensitive fluorine probe based on ionic iridium(III) complex using 5-formamide phenanthroline as an ancillary ligand was designed and synthesized rationally. The probe exhibited excellent performance for F− detection in organic solvents. H-bonding between the fluoride and the amide proton was formed, thus changing the photophysical properties of the probe and leading to significant phosphorescence quenching. Nuclear magnetic resonance titration and theoretical calculations were carried out to understand the mechanism in detail. This is the first report of an iridium(III) complex probe for F− detection based on the interaction between formamide and fluorine anion.

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Properties and Molecular Nonlinearity

2020 ◽  
Author(s):  
Zeyu Liu ◽  
Shugui Hua ◽  
Tian Lu ◽  
Ziqi Tian
Keyword(s):  
Optical Properties ◽  
Rational Design ◽  
Rayleigh Scattering ◽  
Function Analysis ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Optical Nonlinearity ◽  
Nonlinear Properties ◽  
Photoelectric Performance ◽  
Wave Function Analysis

Inspired by a previous experimental study on the first-order hyperpolarizabilities of 1,3-thiazolium-5-thiolates mesoionic compounds using Hyper-Rayleigh scattering technique, we theoretically investigated the UV-Vis absorption spectra and every order polarizabilities of these mesoionic molecules. Based on the fact that the photophysical and nonlinear properties observed in the experiment can be perfectly replicated, our theoretical calculations explored the essential characteristics of the optical properties of the mesoionic compounds with different electron-donating groups at the level of electronic structures through various wave function analysis methods. The influence of the electron-donating ability of the donor on the optical properties of the molecules and the contribution of the mesoionic ring moiety to their optical nonlinearity are clarified, which have not been reported by any research so far. This work will help people understand the nature of optical properties of mesoionic-based molecules and provide guidance for the rational design of molecules with excellent photoelectric performance in the future.

Synthesis of an azadioxa-planar triphenylborane and investigation of its structural and photophysical properties

2021 ◽  
Author(s):  
Y. Kitamoto ◽  
K. Oda ◽  
K. Ogino ◽  
K. Hiyama ◽  
H. Kita ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Critical Role ◽  
Molecular Properties ◽  
Bridging Groups ◽  
First Time

An azadioxa-planar triphenylborane was synthesized for the first time and it was found that bridging groups have a critical role in changing its molecular properties.

scholarly journals Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

2018 ◽  
Vol 23 (2) ◽  
pp. 241-266 ◽  
Author(s):  
Ximena Verónica Jaramillo-Fierro ◽  
César Zambrano ◽  
Francisco Fernández ◽  
Regino Saenz-Puche ◽  
César Costa ◽  
...  
Keyword(s):  
Computational Study ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Vertical Excitation ◽  
Experimental Values ◽  
Homo Lumo ◽  
Perchlorate Hexahydrate ◽  
Good Agreement

A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper (II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOFMS, UV Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 and AIMAII programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO-LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinatedl igand atoms and the Cu(I) ion.

Naked diazaborepin dyes: Synthesis, photophysical properties, substituent effects and theoretical calculations on ESIPT process

2020 ◽  
Vol 175 ◽  
pp. 108128
Author(s):  
Nuonuo Zhang ◽  
Genjiang Liu ◽  
Jiaying Yan ◽  
Tingting Zhang ◽  
Xiang Liu
Keyword(s):  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Substituent Effects

scholarly journals Dissecting pigment architecture of individual photosynthetic antenna complexes in solution

2015 ◽  
Vol 112 (45) ◽  
pp. 13880-13885 ◽  
Author(s):  
Quan Wang ◽  
W. E. Moerner
Keyword(s):  
Single Molecule ◽  
Light Harvesting ◽  
Fluorescent Proteins ◽  
Protein Complexes ◽  
Photophysical Properties ◽  
Critical Role ◽  
Photosynthetic Pigment ◽  
Emergent Properties ◽  
Aqueous Environment ◽  
Harvesting Systems

Oligomerization plays a critical role in shaping the light-harvesting properties of many photosynthetic pigment−protein complexes, but a detailed understanding of this process at the level of individual pigments is still lacking. To study the effects of oligomerization, we designed a single-molecule approach to probe the photophysical properties of individual pigment sites as a function of protein assembly state. Our method, based on the principles of anti-Brownian electrokinetic trapping of single fluorescent proteins, step-wise photobleaching, and multiparameter spectroscopy, allows pigment-specific spectroscopic information on single multipigment antennae to be recorded in a nonperturbative aqueous environment with unprecedented detail. We focus on the monomer-to-trimer transformation of allophycocyanin (APC), an important antenna protein in cyanobacteria. Our data reveal that the two chemically identical pigments in APC have different roles. One (α) is the functional pigment that red-shifts its spectral properties upon trimer formation, whereas the other (β) is a “protective” pigment that persistently quenches the excited state of α in the prefunctional, monomer state of the protein. These results show how subtleties in pigment organization give rise to functionally important aspects of energy transfer and photoprotection in antenna complexes. The method developed here should find immediate application in understanding the emergent properties of other natural and artificial light-harvesting systems.

Semi-perfluoroalkyl polyfluorene with varying fluorine content: synthesis and photophysical properties

2013 ◽  
Vol 4 (20) ◽  
pp. 5291 ◽  
Author(s):  
Georgia E. McCluskey ◽  
Scott E. Watkins ◽  
Andrew B. Holmes ◽  
Christopher K. Ober ◽  
Jin-Kyun Lee ◽  
...  
Keyword(s):  
Photophysical Properties ◽  
Fluorine Content

Structures and photophysical properties of two luminescent bipyridine compounds: 2′,6′-difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3′-bipyridine and 2′,6′-dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3′-bipyridine

2020 ◽  
Vol 76 (5) ◽  
pp. 381-388
Author(s):  
Ki-Min Park ◽  
Kiyull Yang ◽  
Suk-Hee Moon ◽  
Youngjin Kang
Keyword(s):  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Three Dimensional ◽  
Organic Light Emitting Diodes ◽  
Coupling Reactions ◽  
X Ray Diffraction ◽  
Light Emitting ◽  
Cross Coupling Reactions ◽  
Host Materials ◽  
Supramolecular Networks

The title compounds, C21H13F2N3O (1) and C23H19N3O3 (2), have been synthesized by typical cross-coupling reactions. Both compounds have been characterized by single-crystal X-ray diffraction. Bipyridine 1 exhibits a fully extended structure in which the terminal pyridine rings are oriented away from each other, while bipyridine 2 displays a bent structure in which terminal pyridine rings are oriented in the same direction. Several intermolecular interactions lead to the formation of two- and three-dimensional supramolecular networks in the crystal structures of 1 and 2, respectively. Compound 1 bears fluorine substituents and emits a strong fluorescence with λmax = 325 nm, while methoxy-substituted compound 2 displays red-shifted emissions with λmax = 366 nm. The emissions observed in both compounds originate from phenyl- and 2,3′-bipyridine-based π–π* transitions, according to theoretical calculations. Both compounds have high triplet energies (T1) ranging from 2.64 to 2.65 eV, which makes them potential host materials in organic light-emitting diodes (OLEDs).

Facile luminescent tuning of ZnII/HgII complexes based on flexible, semi-rigid and rigid polydentate Schiff bases from blue to green to red: structural, photophysics, electrochemistry and theoretical calculations studies

2015 ◽  
Vol 44 (17) ◽  
pp. 8107-8125 ◽  
Author(s):  
Xin-Ming Wang ◽  
Shuo Chen ◽  
Rui-Qing Fan ◽  
Fu-Qiang Zhang ◽  
Yu-Lin Yang
Keyword(s):  
Schiff Base ◽  
Schiff Bases ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Schiff Base Complexes

The photophysical properties of ZnII/HgII Schiff base complexes could be tuned by changing the ligand structures.

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