☆ 4.6 Article

First Hyperpolarizabilities of Intramolecular Charge-Transfer Architectures Based on Acenaphthene Derivatives in Gas, Solution, and Solid States

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

Related references

Note: Only part of the references are listed.

Article Materials Science, Multidisciplinary

Systematic study on the optimization of a bis(N,N-diethyl)aniline based NLO chromophore via a stronger electron acceptor, extended π-conjugation and isolation groups

Shuhui Bo et al.

Summary: A series of highly polarizable chromophores have been synthesized and characterized, showing high first-order hyperpolarizability and good thermal stability. Doping these chromophores into a polymer matrix leads to high electro-optic coefficients, indicating their potential application in nonlinear optical areas.

JOURNAL OF MATERIALS CHEMISTRY C (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Through-Space Interaction of Tetraphenylethylene: What, Where, and How

Junkai Liu et al.

Summary: This study reveals a new strategy for the luminescence mechanism of tetraphenylethylene, providing a quantitative understanding of the through-space interaction and establishing a theoretical solid-state model, expanding the understanding of molecular behavior.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Chemistry, Applied

Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives

Frederic Castet et al.

Summary: This study investigates the linear and nonlinear optical properties of a series of A-shaped derivatives and demonstrates that these compounds possess two low-lying excited electronic states close in energy, contributing additively to the first hyperpolarizability with a dominant dipolar character. The NLO responses significantly deviate from Kleinman's index permutation symmetry, as shown through both experimental and theoretical analyses.

DYES AND PIGMENTS (2021)

Add to Collection

Article Chemistry, Physical

Solvent effect on static and dynamic first hyperpolarizability of azochromophore with tricyanopyrrole acceptor moiety

Nikita Shalin et al.

Summary: The study estimated the solvent effect on AAB-TCP using different models and found that the solvent effect almost quadrupled the static first hyperpolarizability. By considering the direct interaction within the supermolecule model and estimations at the semicontinuum level, further increases in the first hyperpolarizability were observed, demonstrating the role of solute-solvent hydrogen bonding.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Add to Collection

Article Chemistry, Physical

Investigation of Intramolecular Through-Space Charge-Transfer States in Donor-Acceptor Charge-Transfer Systems

Shiv Kumar et al.

Summary: Thermally activated delayed fluorescence (TADF) emitters commonly have a twisted donor-acceptor structure, with electronic communication mediated through-bond or through-space. Through-space charge-transfer (TSCT) architectures feature donor and acceptor groups in a pseudocofacial orientation, with TSCT TADF confirmed and supported by theoretical modeling in the studied emitter.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-d]imidazole-anthraquinone in the solid state

Huixue Li et al.

Summary: This study investigates the thermally activated delayed fluorescence phenomenon of a near-infrared molecule in various environments using first-principles methods and QM/MM technique. The results show the significant impact of surrounding effects on the photophysical properties of the compound, highlighting the importance of considering environmental factors in the design of novel TADF materials. Additionally, an optimally tuned range-separated functional is proposed for simulating excited states with good agreement with experimental values.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

The inspiration and challenge for through-space charge transfer architecture: from thermally activated delayed fluorescence to non-linear optical properties

Jin-Ting Ye et al.

Summary: This article discusses the impact of charge transfer processes in D-π-A structures on the properties of TADF and NLO materials, particularly focusing on TSCT characteristics. Materials with TSCT features show significant advantages in NLO responses and exhibit diversity and potential advantages.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Controlling through-space and through-bond intramolecular charge transfer in bridged D-D′-A TADF emitters

Hector Miranda-Salinas et al.

Summary: A study on donor-donor '-acceptor molecules by changing the spatial separation and overlap between potential through-space donor-acceptor charge transfer revealed that charge transfer driving force dictates the favored charge transfer channel. Strong donors and acceptors with large driving force favor through-space charge transfer, while solid state host packing plays an important role in stabilizing through-space charge transfer state over through-bond state.

JOURNAL OF MATERIALS CHEMISTRY C (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Structural parameter-modulated nonlinear optical amplitude of acceptor-π-D-π-donor-configured pyrene derivatives: a DFT approach

Muhammad Khalid et al.

Summary: Through molecular design and analysis, organic pyrene derivatives were found to exhibit strong nonlinear optical responses, with MCPTD7 compound showing a smaller energy gap and significant NLO response among the studied compounds.

RSC ADVANCES (2021)

Add to Collection

Article Chemistry, Physical

Tuning of Second-Order Nonlinear Optical Properties Based on [2.2]Paracyclophanes Isomer: the Relative Configuration and Polarizable Environment

Jin-Ting Ye et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Add to Collection

Article Chemistry, Physical

Accurate Prediction for Dynamic Hybrid Local and Charge Transfer Excited States from Optimally Tuned Range-Separated Density Functionals

Yanrong Jiang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Aggregation-Induced Nonlinear Optical Effects of AIEgen Nanocrystals for Ultradeep In Vivo Bioimaging

Zheng Zheng et al.

ADVANCED MATERIALS (2019)

Add to Collection

Article Materials Science, Multidisciplinary

Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation

Vinicius Manzoni et al.

OPTICAL MATERIALS (2019)

Add to Collection

Article Chemistry, Physical

Photoswitchable Boronic Acid Derived Salicylidenehydrazone Enabled by Photochromic Spirooxazine and Fulgide Moieties: Multiple Responses of Optical Absorption, Fluorescence Emission, and Quadratic Nonlinear Optics

Jianyong Yuan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Add to Collection

Article Materials Science, Multidisciplinary

Investigations of electronic and nonlinear optical properties of single alkali metal adsorbed graphene, graphyne and graphdiyne systems by first-principles calculations

Xiaojun Li et al.

JOURNAL OF MATERIALS CHEMISTRY C (2019)

Add to Collection

Article Materials Science, Multidisciplinary

A thorough understanding of the nonlinear optical properties of BODIPY/carborane/diketopyrrolopyrrole hybrid chromophores: module contribution, linear combination, one-/two-dimensional difference and carborane's arrangement

Hong-Qiang Wang et al.

JOURNAL OF MATERIALS CHEMISTRY C (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Through-space charge transfer hexaarylbenzene dendrimers with thermally activated delayed fluorescence and aggregation-induced emission for efficient solution-processed OLEDs

Xingdong Wang et al.

CHEMICAL SCIENCE (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Through-Space Conjugation: A Thriving Alternative for Optoelectronic Materials

Jinshi Li et al.

CCS CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Photophysical Properties of Chiral Tetraphenylethylene Derivatives with the Fixed Propeller-Like Conformation

Chunyu Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Add to Collection

Article Materials Science, Multidisciplinary

NLOphoric rigid pyrazino-phenanthroline donor-π-acceptor compounds: Investigation of structural and solvent effects on non-linear optical properties using computational methods

Shantaram Kothavale et al.

OPTICAL MATERIALS (2018)

Add to Collection

Article Chemistry, Physical

Effective Impact of Dielectric Constant on Thermally Activated Delayed Fluorescence and Nonlinear Optical Properties: Through-Bond/-Space Charge Transfer Architectures

Jin-Ting Ye et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Add to Collection

Article Chemistry, Physical

QM and ONIOM studies on thermally activated delayed fluorescence of copper(I) complexes in gas phase, solution, and crystal

Yuan-Jun Gao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials

Haitao Sun et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Thermally Activated Delayed Fluorescence and Aggregation Induced Emission with Through-Space Charge Transfer

Hiroyuki Tsujimoto et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Add to Collection

Article Chemistry, Physical

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

Haitao Sun et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

2 Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional

Haitao Sun et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Add to Collection

Article Chemistry, Physical

Solvent effects on static polarizability, static first hyperpolarizability and one- and two-photon absorption properties of functionalized triply twisted Mobius annulenes: a DFT study

Md Mehboob Alam et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Add to Collection

Review Chemistry, Multidisciplinary

Delocalization Error and Functional Tuning in Kohn-Sham Calculations of Molecular Properties

Jochen Autschbach et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Add to Collection

Article Chemistry, Applied

A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications

Rajadurai Vijay Solomon et al.

DYES AND PIGMENTS (2014)

Add to Collection

Article Chemistry, Applied

Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation

Frederic Castet et al.

DYES AND PIGMENTS (2014)

Add to Collection

Article Chemistry, Physical

Redox control of ferrocene-based complexes with systematically extended π-conjugated connectors: switchable and tailorable second order nonlinear optics

Wen-Yong Wang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Add to Collection

Article Materials Science, Multidisciplinary

Quantum chemical design of nonlinear optical materials by sp(2)-hybridized carbon nanomaterials: issues and opportunities

Shabbir Muhammad et al.

JOURNAL OF MATERIALS CHEMISTRY C (2013)

Add to Collection

Review Chemistry, Multidisciplinary

π-Conjugated Cyanostilbene Derivatives: A Unique Self-Assembly Motif for Molecular Nanostructures with Enhanced Emission and Transport

Byeong-Kwan An et al.

ACCOUNTS OF CHEMICAL RESEARCH (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Add to Collection

Article Chemistry, Physical

Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity

Lijuan Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Add to Collection

Article Chemistry, Physical

Fullerene-C60 in Contact with Alkali Metal Clusters: Prototype Nano-Objects of Enhanced First Hyperpolarizabilities

Panaghiotis Karamanis et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Add to Collection

Article Chemistry, Physical

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

Thomas Koerzdoerfer et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Three-Dimensional Visualization of the First Hyperpolarizability Tensor

Adam Tuer et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Add to Collection

Article Chemistry, Physical

Intramolecular Charge Transfer and Z-Scan Studies of a Semiorganic Nonlinear Optical Material Sodium Acid Phthalate Hemihydrate: A Vibrational Spectroscopic Study

D. Sajan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Two-Way Molecular Switches with Large Nonlinear Optical Contrast

Fabien Mancois et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

Add to Collection

Article Materials Science, Multidisciplinary

Calculation of ionization potential of amorphous organic thin-films using solvation model and DFT

Pabitra K. Nayak et al.

ORGANIC ELECTRONICS (2009)

Add to Collection

Article Chemistry, Physical

Linear and non-linear optical response properties of β-enamino ketones

Ramprasad Misra et al.

CHEMICAL PHYSICS LETTERS (2008)

Add to Collection

Article Chemistry, Multidisciplinary

How the π conjugation length affects the fluorescence emission efficiency

Yoshihiro Yamaguchi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Add to Collection

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines

Maxime Guillaume et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Add to Collection

Review Chemistry, Multidisciplinary

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

Ayan Datta et al.

CHEMICAL SOCIETY REVIEWS (2006)

Add to Collection

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Add to Collection

Article Chemistry, Multidisciplinary

Through-space (cofacial) pi-delocalization among multiple aromatic centers: Toroidal conjugation in hexaphenylbenzene-like radical cations

DL Sun et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)

Add to Collection

Article Chemistry, Physical

A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Multidisciplinary

Through-space charge transfer and nonlinear optical properties of substituted paracyclophane

J Zyss et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.