Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin

Zhang, Ding-Fan; Gao, Ming-Li; Sun, Xuhui

doi:10.1016/j.comptc.2013.10.016

Cited by 7 publications

(2 citation statements)

References 46 publications

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“…Due to the extended electronic delocalization, large oscillator strengths, flexible edge‐functionalization chemistry and excellent thermal stabilities, zinc porphyrin (ZnP)‐based chromophores, and their derivatives have been well studied both theoretically and experimentally . For example, Therien and coworkers reported a series of (porphinato)zinc(II)‐based chromophores featuring nitrothiophenyl and nitrooligothiophenyl electron‐accepting moieties which were proven to exhibit large NLO responses through hyper‐Rayleigh light scattering (HRS) measurements .…”

Section: Introductionmentioning

confidence: 99%

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Sun

2017

Int J of Quantum Chemistry

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The electronic structures and second‐order nonlinear optical (NLO) properties of a series of zinc porphyrin (ZnP)‐perylene diimide (PDI) donor‐bridge‐acceptor (D‐π‐A) molecules have been investigated using density functional theory (DFT) and time‐dependent DFT (TDDFT). The results show that these compounds possess excellent second‐order NLO properties and large static first hyperpolarizabilities (β0) values on the order of 103 – 104 esu−30. A DFT benchmark calculation of β0 value was first performed, confirming the optimally tuned range‐separated functionals (LC‐BLYP* and ωB97X*) can produce similar magnitudes for β0 as Møller–Plesset second‐order perturbation (MP2) calculations. The magnitudes of β0 values were studied as a function of different types of bridges: oligo‐p‐phenylenevinylene (OPV), carbon‐bridged oligo‐p‐phenylenevinylene (COPV), oligo‐thienylenevinylene (OTV), carbon‐bridged oligo‐thienylenevinylene (COTV), and also the length of π‐bridges. The calculated β0 values were found to be inversely related to the bond length alternation (BLA) values of various π‐bridges. Next, we found that the static β0 value of designed ZnP‐COTV1‐PDI molecule can be significantly enhanced by finely tuning the dihedral angles between the π‐bridge and ZnP donor or PDI acceptor. The calculated β0 value is also sensitive to the substitution positions of PDI, that is, ortho‐(α‐), bay‐(β‐), nitrogen‐(N‐). A two‐level model was proven to be useful for the qualitative description of the β0 values and further the substantial oscillator strength and the difference in transition dipole moments between the ground and excited state mainly contribute to the large β0 values. The presented work will be beneficial for potential applications of the ZnP‐PDI‐based chromophores in the optoelectronic devices and high‐performance NLO materials.

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Section: Introductionmentioning

confidence: 99%

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Sun

2017

Int J of Quantum Chemistry

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“…Large Porphyrins (Pphs) are biological macromolecules that play a crucial role in various processes in nature such photosynthesis and oxygen transport in cells, as well as applications such as in solar photovoltaic devices [1] and photodynamic cancer therapy [2]. Synthesis and experimental investigation of nonlinear (NL) optical properties of Pphs have been reported by several groups [3,4]. The large interest in the NL properties of Pphs is due to their unique electronic, optical and biochemical properties [5,6] as well as the high stability and architectural flexibility that provide a very good basis to finely tune their optical response.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear optical characterization of tetraphenylporphyrin in the picosecond regime

Cassagne

Chniti

Araújo

et al. 2015

2015 17th International Conference on Transparent Optical Networks (ICTON)

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Applying the D4σ-Z-scan technique with a laser delivering single pulses in the picosecond regime at 1064 nm, 532 nm, and 355 nm we report on the nonlinear (NL) optical properties of 5,10,15,20-Tetraphenyl-21H,23Hporphine (TPP) and 5,10,15,20-Tetraphenyl-21H,23H-porphine zinc (ZnTPP) solutions prepared in chlorobenzene. Accurate measurements of the NL coefficients for 4 concentrations in both compounds are provided. The results show no response in the IR for both materials, negative NL refraction for TPP in the green changing sign to positive for ZnTPP and positive NL refraction in the UV for both compositions. The NL absorption of these materials is quite huge in the visible range where applications for optical limiting are needed.

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The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C₆₀ supramolecular triad

Chen

Zheng

2019

Int J of Quantum Chemistry

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The driving force of electron transfer is one of important factors for initializing inter‐ and intramolecular charge separation. In this work, the main goal is to understand how driving force determines electron transfer pathway in subphthalocyanine‐AzaBODIPY‐C60 supramolecular triad. Experimental observations have suggested that there are only two intramolecular charge transfer states (subPC+‐AzaBODIPY−‐C60 and subPC+‐AzaBODIPY‐C60−) after photon absorption, where subPC is the donor. Through the calculations by using tuned long range corrected density functionals with polarizable continuum model, we find two more new intramolecular charge transfer states: subPC−‐AzaBODIPY+‐C60 and subPC‐AzaBODIPY+‐C60−, where AzaBODIPY is the donor. We compare the HOMO/LUMO energy of subPC, AzaBODIPY, and C60 monomers to their corresponding orbital energy in the triad. The results indicate that the driving force (HOMO/LUMO energy offsets) is not enough for electron transfer from AzaBODIPY to subPC or C60, which can explain why subPC−‐AzaBODIPY+‐C60 and subPC‐AzaBODIPY+‐C60− intramolecular charge transfer states cannot be observed in the experiment. In addition, this work may provide a simple and practical method to find the intramolecular charge transport pathway of a supramolecule.

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Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin

Cited by 7 publications

References 46 publications

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Nonlinear optical characterization of tetraphenylporphyrin in the picosecond regime

The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C₆₀ supramolecular triad

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Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin

Cited by 7 publications

References 46 publications

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration

Nonlinear optical characterization of tetraphenylporphyrin in the picosecond regime

The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C60 supramolecular triad

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The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C₆₀ supramolecular triad