High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework

Tu, Chunyun; Huang, Weijiang; Liang, Sheng; Wang, Kui; Tian, Qin; Yan, Wei

doi:10.1039/d3cp04046a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04046a

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High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework

Chunyun Tu,

Weijiang Huang,

Sheng Liang

et al.

Abstract: In view of the theoretical importance and huge application potential of second-order Nonlinear Optical (NLO) materials, it is of great significance to conduct High-Throughput Virtual Screening (HTVS) on compound library...

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Cited by 3 publications

References 96 publications

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Liu

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Acta Pharmaceutica Sinica B

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Genome-wide pan-GPCR cell libraries accelerate drug discovery

Yang,

Wang,

Liu

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Acta Pharmaceutica Sinica B

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Nonlinear optical properties and structural characterization of a series of carboxyanilinium hydrogen selenite hybrids: Synthesis, first-principles calculations and correlation analysis for advanced photonic applications

Takouachet,

Benali-Cherif,

Bendeif

et al. 2024

Inorganic Chemistry Communications

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Merocyanines: Electronic Structure and Spectroscopy in Solutions, Solid State, and Gas Phase

Kulinich,

Ishchenko

2024

Chem. Rev.

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Merocyanines, owing to their readily tunable electronic structure, are arguably the most versatile functional dyes, with ample opportunities for tailored design via variations of both the donor/acceptor (D/A) end groups and π-conjugated polymethine chain. A plethora of spectral properties, such as strong solvatochromism, high polarizability and hyperpolarizabilities, and sensitizing capacity, motivates extensive studies for their applications in light-converting materials for optoelectronics, nonlinear optics, optical storage, fluorescent probes, etc. Evidently, an understanding of the intrinsic structure− property relationships is a prerequisite for the successful design of functional dyes. For merocyanines, these regularities have been explored for over 70 years, but only in the past three decades have these studies expanded beyond the theory of their color and solvatochromism toward their electronic structure in the ground and excited states. This Review outlines the fundamental principles, essential for comprehension of the variable nature of merocyanines, with the main emphasis on understanding the impact of internal (chemical structure) and external (intermolecular interactions) factors on the electronic symmetry of the D−π−A chromophore. The research on the structure and properties of merocyanines in different media is reviewed in the context of interplay of the three virtual states: nonpolar polyene, ideal polymethine, and zwitterionic polyene. CONTENTS 5.1. Supramolecular Architectures. J-and H-Aggregation Z 5.2. Heterogeneous Nanostructures AA 5.3. Enhancing Chirality: Amplified Chiroptical Effects in Multichromophoric Dyes and Aggregates AB 6. Quantum Chemical Aspects AC 6.1. Ground State Electronic Structure and Absorption Spectra AC 6.2. Evaluation of Frontier MO Levels AD 6.3. Fluorescent State of Merocyanines and Excited-State Decay AE 7. Merocyanines with Multiple Donor or Acceptor Groups in the Chromophore AG 8. Further Considerations AI 8.1. Merocyanines in Bulk-Heterojunction Solar Cells AJ 8.2. Nonlinear Optical and Electro-Optical Properties AK

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High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework

Abstract: In view of the theoretical importance and huge application potential of second-order Nonlinear Optical (NLO) materials, it is of great significance to conduct High-Throughput Virtual Screening (HTVS) on compound library...

Cited by 3 publications

References 96 publications

Genome-wide pan-GPCR cell libraries accelerate drug discovery

Genome-wide pan-GPCR cell libraries accelerate drug discovery

Nonlinear optical properties and structural characterization of a series of carboxyanilinium hydrogen selenite hybrids: Synthesis, first-principles calculations and correlation analysis for advanced photonic applications

Merocyanines: Electronic Structure and Spectroscopy in Solutions, Solid State, and Gas Phase

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