Influence of acceptors on the optical nonlinearity of 5<i>H</i>-4-oxa-1,6,9-trithia-cyclopenta[<i>b</i>]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Khalid, Muhammad; Murtaza, Shahzad; Gull, Khansa; Abid, Saba; Imran, Muhammad; Braga, Ataualpa A. C.

doi:10.1039/d3ra06673h

RSC Adv.

2024

DOI: 10.1039/d3ra06673h

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Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Muhammad Khalid,

Shahzad Murtaza,

Khansa Gull

et al.

Abstract: Herein, a series of compounds (TPD1–TPD6) having a D–π–A architecture was quantum chemically designed via the structural modulation of TPR.

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Cited by 5 publications

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Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

Sun

2024

J Comput Chem

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Development of organic nonlinear optical materials has become progressively more important due to their emerging applications in new‐generation photonic devices. A novel series of chromophores based on innovative thiophene and furan‐fused cyclopentadienyl bridge with various powerful donor and acceptor moieties were designed and theoretically investigated for applications in nonlinear optics. To unravel the structure–property relationship between this new push‐pull conjugated systems and their nonlinear optical property, multiple methods, including density of states analysis, coupled perturbed Kohn–Sham (CPKS) method, sum‐over‐states (SOS) model, the two‐level model (TSM), hyperpolarizability density analysis, and the (hyper)polarizability contribution decomposition, were performed to comprehensively investigated the nonlinear optical and electronic properties of this new π‐system. Due to excellent charge transfer ability of new bridge and distinctive structure of donor and acceptor, the designed chromophores exhibit deep HOMO levels, low excitation energy, high dipole moment difference and large hyperpolarizability, indicating the appealing air‐stable property and remarkable electrooptic performance of them. Importantly, THQ‐CS‐A3 and PA‐CS‐A3 shows outstanding NLO response properties with βtot value of 6953.9 × 10−30 and 5066.0 × 10−30 esu in AN, respectively. The influence of the push‐pull strength, the heterocycle and the π‐conjugation of new bridge on the nonlinear optical properties of this novel powerful systems are clarified. This new series of chromophores exhibit remarkable electro‐optical Pockels and optical rectification effect. More interestingly, PA‐CS‐A3 and THQ‐CS‐A2 also show appealing SHG effect. This study will help people understand the nature of nonlinear optical properties of innovative heteroarene‐fused based cyclopentadienyl chromophores and offer guidance for the rational design of chromophores with outstanding electrooptic (EO) performance in the future.

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Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

Sun

2024

J Comput Chem

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Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

Muhammad,

Ahmad,

Bibi

et al. 2024

Journal of Molecular Liquids

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Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

Jamal,

Faizi,

Ferjani

2025

Journal of Molecular Structure

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Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Abstract: Herein, a series of compounds (TPD1–TPD6) having a D–π–A architecture was quantum chemically designed via the structural modulation of TPR.

Cited by 5 publications

References 86 publications

Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications

Exploring the impact of heterocyclic bridges for tuning the amplitudes of Nonlinear optical properties under Gas, IEFPCM and COSMO solvent models

Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

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