Cargando…

Distortion‐Controlled Redshift of Organic Dye Molecules

It is shown, quantum chemically, how structural distortion of an aromatic dye molecule can be leveraged to rationally tune its optoelectronic properties. By using a quantitative Kohn–Sham molecular orbital (KS‐MO) approach, in combination with time‐dependent DFT (TD‐DFT), the influence of various st...

Descripción completa

Detalles Bibliográficos
Autores principales:	Narsaria, Ayush K., Poater, Jordi, Fonseca Guerra, Célia, Ehlers, Andreas W., Hamlin, Trevor A., Lammertsma, Koop, Bickelhaupt, F. Matthias
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2020
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7027851/ https://www.ncbi.nlm.nih.gov/pubmed/31815315 http://dx.doi.org/10.1002/chem.201905355

Ejemplares similares

Rational design of near‐infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory
por: Narsaria, Ayush K., et al.
Publicado: (2018)

Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides
por: Narsaria, Ayush K., et al.
Publicado: (2020)

Dual Activation of Aromatic Diels–Alder Reactions
por: Narsaria, Ayush K., et al.
Publicado: (2019)

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies
por: Hamlin, Trevor A., et al.
Publicado: (2019)

Redshift-Space Distortions in Lagrangian Perturbation Theory
por: Chen, Shi-Fan, et al.
Publicado: (2020)

Rational design of iron catalysts for C–X bond activation
por: Sun, Xiaobo, et al.
Publicado: (2022)

On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
por: Poater, Jordi, et al.
Publicado: (2023)

Exploring redshift-space distortions in large-scale structure
por: Vlah, Zvonimir, et al.
Publicado: (2018)

Clustering in Photometric Surveys : a window for redshift distortions
por: Crocce, Martin
Publicado: (2011)

Cosmological constraints without nonlinear redshift-space distortions
por: Ivanov, Mikhail M., et al.
Publicado: (2021)

PyFrag 2019—Automating the exploration and analysis of reaction mechanisms
por: Sun, Xiaobo, et al.
Publicado: (2019)

B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands
por: Barone, Giampaolo, et al.
Publicado: (2013)

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism
por: Boughlala, Zakaria, et al.
Publicado: (2016)

Switch From Pauli‐Lowering to LUMO‐Lowering Catalysis in Brønsted Acid‐Catalyzed Aza‐Diels‐Alder Reactions
por: Yu, Song, et al.
Publicado: (2021)

Understanding the differences between iron and palladium in cross-coupling reactions
por: Sun, Xiaobo, et al.
Publicado: (2019)

A quantitative analysis of light‐driven charge transfer processes using voronoi partitioning of time dependent DFT‐derived electron densities
por: Rombouts, Jeroen A., et al.
Publicado: (2017)

How Alkali Cations Catalyze Aromatic Diels‐Alder Reactions
por: Vermeeren, Pascal, et al.
Publicado: (2020)

How Oriented External Electric Fields Modulate Reactivity
por: Yu, Song, et al.
Publicado: (2021)

Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement
por: Vermeeren, Pascal, et al.
Publicado: (2021)

B‐DNA Structure and Stability: The Role of Nucleotide Composition and Order
por: Nieuwland, Celine, et al.
Publicado: (2022)

Radical Scavenging Potential of the Phenothiazine Scaffold: A Computational Analysis
por: Dalla Tiezza, Marco, et al.
Publicado: (2021)

An Effective Field Theory of 21 cm Radiation with Redshift Space Distortions
por: Qin, Wenzer
Publicado: (2022)

Nature of the Ru−NO Coordination Bond: Kohn–Sham Molecular Orbital and Energy Decomposition Analysis
por: Orenha, Renato P., et al.
Publicado: (2017)

Computationally Guided Molecular Design to Minimize the LE/CT Gap in D‐π‐A Fluorinated Triarylboranes for Efficient TADF via D and π‐Bridge Tuning
por: Narsaria, Ayush K., et al.
Publicado: (2020)

Probing Zeolite Crystal Architecture and Structural Imperfections using Differently Sized Fluorescent Organic Probe Molecules
por: Hendriks, Frank C., et al.
Publicado: (2017)

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects
por: Hamlin, Trevor A., et al.
Publicado: (2018)

The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength
por: Blokker, Eva, et al.
Publicado: (2021)

Nature of Alkali‐ and Coinage‐Metal Bonds versus Hydrogen Bonds
por: Larrañaga, Olatz, et al.
Publicado: (2021)

Understanding the 1,3‐Dipolar Cycloadditions of Allenes
por: Yu, Song, et al.
Publicado: (2020)

Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses
por: Bettens, Tom, et al.
Publicado: (2020)

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Not Carbon s–p Hybridization, but Coordination Number Determines C−H and C−C Bond Length
por: Vermeeren, Pascal, et al.
Publicado: (2021)

How metallylenes activate small molecules
por: Vermeeren, Pascal, et al.
Publicado: (2021)

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory
por: van der Lubbe, Stephanie C. C., et al.
Publicado: (2020)

Factors Controlling the Diels–Alder Reactivity of Hetero‐1,3‐Butadienes
por: Yu, Song, et al.
Publicado: (2018)

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S(N)2/E2 Competition
por: Vermeeren, Pascal, et al.
Publicado: (2020)

Consistent Modeling of Velocity Statistics and Redshift-Space Distortions in One-Loop Perturbation Theory
por: Chen, Shi-Fan, et al.
Publicado: (2020)

Redshift
por: Clark, Stuart
Publicado: (1997)

Lewis Acid‐Catalyzed Diels‐Alder Reactions: Reactivity Trends across the Periodic Table
por: Vermeeren, Pascal, et al.
Publicado: (2021)

Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides
por: Rodrigues Silva, Daniela, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_eb9qlvs77elv4ivuj8gfsobron