Theoretical investigation on dendritic molecules with large two-photon absorption cross section

Zhou, Xin; Ren, Ai Min; Feng, Ji; Liu, Xiao Juan; Zhang, Gang

doi:10.1016/j.theochem.2003.11.021

Cited by 7 publications

(3 citation statements)

References 28 publications

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“…Additionally, two-photon excitation provides reduced out of focus bleaching and less autofluorescence . Therefore, TPA has been extensively studied both theoretically − and experimentally. − One of the interesting applications of TPA is related to bioimaging with fluorescent proteins.…”

Section: Introductionmentioning

confidence: 99%

Two-Photon Absorption Properties of Gold Fluorescent Protein: A Combined Molecular Dynamics and Quantum Chemistry Study

Şımşek

Brown

2018

J. Phys. Chem. B

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Molecular dynamics (MD) simulations were carried out to obtain the conformational changes of the chromophore in the gold fluorescent protein (PDB ID: 1OXF ). To obtain two-photon absorption (TPA) cross-sections, time dependent density functional theory (TD-DFT) computations were performed for chromophore geometries sampled along the trajectory. The TD-DFT computations used the CAM-B3LYP functional and 6-31+G(d) basis set. Results showed that two dihedral angles change remarkably over the simulation time. TPA cross-sections were found to average 13.82 GM for the excitation to S computed from the equilibrium geometries; however, extending the structures with a water molecule and GLU residue, which make H bonds with the chromophore molecule, increased excitation energies and TPA cross-sections significantly. Besides the effects of the surrounding residues and the dihedrals on the spectroscopic properties, some bond lengths affected the excitation energies and the TPA cross-sections significantly (up to ±25-30%), while the effects of the bond angles were smaller (±5%). Overall the present results provide insight into the effects of the conformational flexibility on TPA (with gold fluorescent protein as a specific example) and suggest that further experimental measurements of TPA for the gold fluorescent protein should be undertaken.

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Section: Introductionmentioning

confidence: 99%

Two-Photon Absorption Properties of Gold Fluorescent Protein: A Combined Molecular Dynamics and Quantum Chemistry Study

Şımşek

Brown

2018

J. Phys. Chem. B

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“…[37][38][39] To treat stilbene and larger conjugated systems, many studies employed semi-empirical approaches and timedependent density functional theory (TDDFT). [40][41][42][43][44][45][46][47][48][49] Several important general trends have emerged from these studies, including an increasing 2PA intensity with an increasing oligomer length, 40,44 larger response of transrelative to cispolyenes, 40 and proposed design guidelines for enhanced 2PA cross sections in dendritic molecules. [41][42][43] Other studies examined steric effects on the 2PA cross sections of substituted stilbenes, 46,47 solvent effects on the 2PA of trans-stilbene and charge-transfer homologues (e.g., D-π-D, D-π-A, and A-π-A), 50 the photoswitching of 2PA properties, 45 and enhanced 2PA upon dimerization, 51 among other NLO properties of stilbene and stilbene analogues.…”

Section: Introductionmentioning

confidence: 99%

Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene

Wergifosse

Elles

Krylov

2017

The Journal of Chemical Physics

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Two-photon absorption (2PA) spectra of several prototypical molecules (ethylene, toluene, trans- and cis-stilbene, and phenanthrene) are computed using the equation-of-motion coupled-cluster method with single and double substitutions. The states giving rise to the largest 2PA cross sections are analyzed in terms of their orbital character and symmetry-based selection rules. The brightest 2PA transitions correspond to Rydberg-like states from fully symmetric irreducible representations. Symmetry selection rules dictate that totally symmetric transitions typically have the largest 2PA cross sections for an orientationally averaged sample when there is no resonance enhancement via one-photon accessible intermediate states. Transition dipole arguments suggest that the strongest transitions also involve the most delocalized orbitals, including Rydberg states, for which the relative transition intensities can be rationalized in terms of atomic selection rules. Analysis of the 2PA transitions provides a foundation for predicting relative 2PA cross sections of conjugated molecules based on simple symmetry and molecular orbital arguments.

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“…Several theoretical studies were performed on this family of bis-diphenylamino)stilbene-based dendrimers of different generations and with different types of cores [ 25 , 26 , 27 ]. The TPA cross-section values were theoretically calculated, showing that these dendrimers exhibit very large TPA cross-sections and have a good transparency, making them promising materials for optical power limitation.…”

Section: Two-photon Absorbing Dendrimersmentioning

confidence: 99%

Two-Photon Absorbing Dendrimers and Their Properties—An Overview

Maraval,

Caminade

2024

IJMS

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This review describes the two-photon absorption properties of dendrimers, which are arborescent three-dimensional macromolecules differing from polymers by their perfectly defined structure. The two-photon absorption process is a third order non-linear optical property that is attractive because it can be used in a wide range of applications. In this review, dendrimers that were studied for their two-photon absorption properties are first described. Then, the use of dendritic TPA chromophores for light harvesting, photopolymerization, optical power limitation, cell imaging, singlet oxygen generation, and photodynamic therapy is described. This review thus proposes an overview of the properties and possible applications of two-photon absorbing dendrimers.

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Theoretical investigation on dendritic molecules with large two-photon absorption cross section

Cited by 7 publications

References 28 publications

Two-Photon Absorption Properties of Gold Fluorescent Protein: A Combined Molecular Dynamics and Quantum Chemistry Study

Two-Photon Absorption Properties of Gold Fluorescent Protein: A Combined Molecular Dynamics and Quantum Chemistry Study

Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene

Two-Photon Absorbing Dendrimers and Their Properties—An Overview

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