ArticleMolecules (Basel, Switzerland)2021
Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 24 citations in OpenAlex.
- Influence of Substituents on the Vectorial Difference Static Dipole Upon Excitation in Synthetic Bacteriochlorins.The journal of physical chemistry. A · 2024Article
- Minimizing Structural Heterogeneity in DNA Self-Assembled Dye Templating via DNA Origami-Tuned Conformations.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Pursuing excitonic energy transfer with programmable DNA-based optical breadboards.Chemical Society reviews · 2023Review
- Electronic Structure and Excited-State Dynamics of DNA-Templated Monomers and Aggregates of Asymmetric Polymethine Dyes.The journal of physical chemistry. A · 2023Article
- Effect of Substituent Location on the Relationship between the Transition Dipole Moments, Difference Static Dipole, and Hydrophobicity in Squaraine Dyes for Quantum Information Devices.Molecules (Basel, Switzerland) · 2023Article
- Molecular Dynamic Studies of Dye-Dye and Dye-DNA Interactions Governing Excitonic Coupling in Squaraine Aggregates Templated by DNA Holliday Junctions.International journal of molecular sciences · 2023Article
- Intramolecular Charge Transfer and Ultrafast Nonradiative Decay in DNA-Tethered Asymmetric Nitro- and Dimethylamino-Substituted Squaraines.The journal of physical chemistry. A · 2023Article
- Tunable Electronic Structure via DNA-Templated Heteroaggregates of Two Distinct Cyanine Dyes.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Molecular dynamics simulations of cyanine dimers attached to DNA Holliday junctions.RSC advances · 2022Article
- Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates.Molecules (Basel, Switzerland) · 2022Article
- Synthesis of Substituted Cy5 Phosphoramidite Derivatives and Their Incorporation into Oligonucleotides Using Automated DNA Synthesis.ACS omega · 2022Article
- Counterion Pairing Effects on a Flavylium Heptamethine Dye.Photochemistry and photobiology · 2022Article
- Influence of Hydrophobicity on Excitonic Coupling in DNA-Templated Indolenine Squaraine Dye Aggregates.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- First-principles studies of substituent effects on squaraine dyes.RSC advances · 2021Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as hydrophobicity, static dipole moment differences, and transition dipole moments. To determine how electron donating (D) and electron withdrawing (W) substituents impact the solvation, static dipole moments, and transition dipole moments of the pentamethine indocyanine dye Cy5, density functional theory (DFT) and time-dependent (TD-) DFT calculations were performed. The inclusion of substituents had large effects on the solvation energy of Cy5, with pairs of withdrawing substituents (W-W pairs) exhibiting the most negative solvation energies, suggesting dyes with W-W pairs are more soluble than others. With respect to pristine Cy5, the transition dipole moment was relatively unaffected upon substitution while numerous W-W pairs and pairs of donating and withdrawing substituents (D-W pairs) enhanced the static dipole difference. The increase in static dipole difference was correlated with an increase in the magnitude of the sum of the Hammett constants of the substituents on the dye. The results of this study provide insight into how specific substituents affect Cy5 monomers and which pairs can be used to engineer dyes with desired properties.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.