Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

10.26434/chemrxiv.13525505 ◽

2021 ◽

Author(s):

Shugui Hua ◽

Zeyu Liu ◽

Tian Lu

Keyword(s):

Optical Properties ◽

External Field ◽

Rational Design ◽

Function Analysis ◽

Optical Nonlinearity ◽

Photophysical Property ◽

Polarizability Tensor ◽

Mesoionic Compound ◽

Density Analysis ◽

Wave Function Analysis

The photophysical property and optical nonlinearity of an electronic push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable computing strategy. The essence of the optical properties were then explored through a variety of wave function analysis methods, such as the natural transition orbital analysis, hole-electron analysis, (hyper)polarizability density analysis, decomposition of the (hyper)polarizability contribution by numerical integration, and (hyper)polarizability tensor analysis, at the level of electronic structures. The influence of the electric field and solvation on the electron absorption spectra and (hyper)polarizabilities of the molecule are highlighted and clarified. This work will help people to understand the influence of external field wavelength and solvent on the optical properties of mesoionic-based molecules, and provide a theoretical reference for the rational design of chromophores with adjustable properties in the future.

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

10.26434/chemrxiv.12063261 ◽

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.

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

10.26434/chemrxiv.12063261.v1 ◽

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.

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Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

10.26434/chemrxiv.14601168.v1 ◽

2021 ◽

Author(s):

Zeyu Liu ◽

Xia Wang ◽

Tian Lu ◽

Aihua Yuan ◽

Xiufen Yan

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Function Analysis ◽

Molecular Switches ◽

Theoretical Work ◽

Optical Nonlinearity ◽

Metal Atoms ◽

Calculation Results ◽

Nanocarbon Materials ◽

Wave Function Analysis

Doping alkali metal atoms, especially lithium (Li), in nanocarbon materials has always been considered as one of the most effective methods to improve the optical properties of the system. In this theoretical work, we doped a Li atom into the recently observed all-carboatomic molecule, cyclo[18]carbon (C18), and finally obtained two stable configurations with Li inside and outside the ring. The calculation results show that the energy barrier of transition between the two Li@C18 complexes is quite low, and thus the conversion is easy to occur at ambient temperature. Importantly, the electronic structure, absorption spectrum, and optical nonlinearity of the two configurations are found to be significantly different, which indicates that the electronic structure and optical properties of the Li@C18 complex can be effectively regulated by switching the location of the doped Li atom between inside and outside the carbon ring. With the help of a variety of wave function analysis techniques, the nature of the discrepancies in the properties of the Li@C18 complex with different configurations has been revealed in depth. The relevant results of this work are expected to provide theoretical guidance for the future development of cyclocarbon-based optical molecular switches.

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Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

10.26434/chemrxiv.14601168 ◽

2021 ◽

Author(s):

Zeyu Liu ◽

Xia Wang ◽

Tian Lu ◽

Aihua Yuan ◽

Xiufen Yan

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Function Analysis ◽

Molecular Switches ◽

Theoretical Work ◽

Optical Nonlinearity ◽

Metal Atoms ◽

Calculation Results ◽

Nanocarbon Materials ◽

Wave Function Analysis

Doping alkali metal atoms, especially lithium (Li), in nanocarbon materials has always been considered as one of the most effective methods to improve the optical properties of the system. In this theoretical work, we doped a Li atom into the recently observed all-carboatomic molecule, cyclo[18]carbon (C18), and finally obtained two stable configurations with Li inside and outside the ring. The calculation results show that the energy barrier of transition between the two Li@C18 complexes is quite low, and thus the conversion is easy to occur at ambient temperature. Importantly, the electronic structure, absorption spectrum, and optical nonlinearity of the two configurations are found to be significantly different, which indicates that the electronic structure and optical properties of the Li@C18 complex can be effectively regulated by switching the location of the doped Li atom between inside and outside the carbon ring. With the help of a variety of wave function analysis techniques, the nature of the discrepancies in the properties of the Li@C18 complex with different configurations has been revealed in depth. The relevant results of this work are expected to provide theoretical guidance for the future development of cyclocarbon-based optical molecular switches.

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Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

10.33774/chemrxiv-2021-mkfdj ◽

2021 ◽

Author(s):

Xia Wang ◽

Zeyu Liu ◽

Xiufen Yan ◽

Tian Lu ◽

Haowei Wang ◽

...

Keyword(s):

Theoretical Calculations ◽

Incident Light ◽

Electron Transition ◽

Optical Nonlinearity ◽

Photophysical Property ◽

Practical Significance ◽

Charge Redistribution ◽

Optical Resonances ◽

Density Analysis ◽

The Difference

Considering their remarkable chemical stability, the precursors of cyclo[18]carbon (C18), C18-(CO)n (n = 2, 4, and 6), have more practical significance than the elusive C18 ring. In the present paper, the electronic spectrum and (hyper)polarizability of the C18-(CO)n (n = 2, 4, and 6) are studied by theoretical calculations and analyses for revealing the utility of introduction of carbonyl (-CO) groups on molecular optical properties. The analysis results show that the successive introduction of -CO groups leads to red-shift of the absorption spectrum, but maximum absorption of all molecules is mainly due to the charge redistribution caused by electron transition within C18 ring. Except for the vanishing first hyperpolarizability of C18-(CO)6 results from its octupolar character, the (hyper)polarizabilities of the precursors present an ascending trend with the increase of -CO groups in the molecule, and the higher-order response properties are more sensitive to the number of -CO groups. By means of (hyper)polarizability density analysis and (hyper)polarizability contribution decomposition, the fundamental reasons for the difference of (hyper)polarizability of different molecules were systematically discussed from the perspectives of physical and structural origins, respectively. As to the frequency dispersions under the incident light, the significant optical resonances were found on the hyperpolarizability of molecules C18-(CO)n (n = 2, 4, and 6), which contrast with the fact that it has inconspicuous influences on molecular polarizability.

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Rational design of HA-AuNPs@AIEDs nanoassembly for activatable fluorescence detection of HAase and imaging in tumor cells.

Analytical Methods ◽

10.1039/d0ay02130j ◽

2021 ◽

Author(s):

Shenglan Wang ◽

Chong-Hua Zhang ◽

Peisheng Zhang ◽

Shu Chen ◽

Zhi-ling Song ◽

...

Keyword(s):

Optical Properties ◽

Tumor Cells ◽

Fluorescence Detection ◽

Rational Design ◽

High Brightness ◽

Aggregation Induced Emission ◽

Fluorescence Bioimaging ◽

In Virtue Of

Aggregation induced emission (AIE) dots have gained broad attention in fluorescence bioimaging and biosensor in virtue of their distinctive optical properties of splendid biocompatibility, high brightness and good photostability. However,...

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Energy and Wave function Analysis on Harmonic Oscillator Under Simultaneous Non-Hermitian Transformations of Co-ordinate and Momentum: Iso-spectral case

Open Physics ◽

10.1515/phys-2016-0054 ◽

2016 ◽

Vol 14 (1) ◽

pp. 492-497

Author(s):

Biswanath Rath ◽

P. Mallick

Keyword(s):

Wave Function ◽

Perturbation Theory ◽

Harmonic Oscillator ◽

Function Analysis ◽

Energy Eigenvalue ◽

Algebraic Approach ◽

Wave Function Analysis ◽

Wavefunction Analysis

AbstractWe present a complete energy and wavefunction analysis of a Harmonic oscillator with simultaneous non-hermitian transformations of co-ordinate $(x \rightarrow \frac{(x + i\lambda p)}{\sqrt{(1+\beta \lambda)}})$ and momentum $(p \rightarrow \frac {(p+i\beta x)}{\sqrt{(1+\beta \lambda)}})$ using perturbation theory under iso-spectral conditions. We observe that two different frequencies of oscillation (w1, w2)correspond to the same energy eigenvalue, - which can also be verified using a Lie algebraic approach.

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Ethylenediamine-modified graphene oxide covalently functionalized with a tetracarboxylic Zn(ii) phthalocyanine hybrid for enhanced nonlinear optical properties

Photochemical & Photobiological Sciences ◽

10.1039/c6pp00063k ◽

2016 ◽

Vol 15 (7) ◽

pp. 910-919 ◽

Cited By ~ 30

Author(s):

Zongle Li ◽

Chunying He ◽

Zhao Wang ◽

Yachen Gao ◽

Yongli Dong ◽

...

Keyword(s):

Optical Properties ◽

Graphene Oxide ◽

Nonlinear Optical ◽

Optical Nonlinearity ◽

Nonlinear Optical Properties ◽

Modified Graphene Oxide ◽

Modified Graphene

An investigation of the enhanced optical nonlinearity of ethylenediamine-modified graphene oxide covalently functionalized with a tetracarboxylic Zn(ii) phthalocyanine.

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