Theoretical Simulations of Clamping Levels in Optical Power Limiting

Baev, Alexander; Norman, Patrick; Henriksson, Johan; Ågren, Hans

doi:10.1021/jp064167b

Cited by 22 publications

(25 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…15 DFT calculations using the CAM-B3LYP hybrid functional, on the simplified structure of 1c with PH 3 instead of P(n-Bu) 3 ligands, have shown that the wavelengths of the four strongest TPA absorptions, in order from the largest to the smallest transition moment, are 521, 479, 565, and 683 nm. 29 Although the calculated data were reported for only one conformation of the Pt compound, this suggests that we should not expect strong two-photon absorption in the 700-800 nm region for 1c (and perhaps neither for 1e) in our TPA experiment, in accordance with the measured σ (2) values. At the moment, our experimental equipment does not allow us to measure the TPA cross sections in the 500-700 nm wavelength region.…”

Section: Scheme 3: Synthesis Of Arylalkynyl Platinum(ii) Compoundssupporting

confidence: 78%

“…The main absorption band of all five compounds seems to have at least two overlapping peaks in the region for S 0 f S 1 transitions. 6,29 The absorption band of 1c is similar to that of 1e; the former with its thiophene ring furthest away from the Pt atom. The λ max values of 1c and 1e are 382 and 378 nm, respectively, and these appear at shorter wavelengths than the absorption bands of 1a, 1b, and 1d.…”

Section: Preparation Of New Dialkynyl Platinum(ii) Compoundsmentioning

confidence: 94%

See 1 more Smart Citation

Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine Complexes

et al. 2010

View full text Add to dashboard Cite

A series of four new trans-diphosphine Pt(II) diacetylide complexes, with a thiophene and two benzenoid rings in each acetylide ligand, have been synthesized and characterized with respect to optical absorption, spectrally and time-resolved luminescence, and optically nonlinear properties such as two-photon absorption cross section and optical power limiting. Density functional theory (DFT) calculations of a few ground state conformations of three Pt(II) diacetylide structures showed similar total energy for each geometry-optimized rotamer but some differences in the vertical excitation energies and in the ligand-to-metal charge-transfer character. The wavelengths of the calculated excitations were found to be red-shifted compared with peaks in the optical absorption spectra, but the general trends and shifts of wavelengths between the different structures are well reproduced. Static emission spectra for degassed samples in THF solution of the larger compounds showed small Stokes shifts and low fluorescence quantum yields, indicating fast intersystem crossing to the triplet manifold. More pronounced differences between the compounds were displayed in the phosphorescence data, in terms of spectral emission wavelengths and decay times. For instance, the phosphorescence decay of the compound with the thiophene ring close to the Pt center was found to be significantly faster than for the other compounds. A possible relationship between triplet lifetime and conformation of the compounds is discussed. It was also demonstrated that the quenching of the excited triplet states in air-saturated samples involves energy transfer to the oxygen triplet state, and subsequent generation of singlet oxygen showing the typical emission at approximately 1275 nm. The amount of produced singlet oxygen followed the phosphorescence yields of the solute molecules. Two-photon absorption cross sections (sigma(2)) were measured and showed values on the order of 10 GM at 780 nm for all compounds. Optical power limiting measurements of the new complexes in THF using 5 ns pulses, showed only slightly better performance at the wavelength of 532 nm compared to that of similar platinum compounds with only two aryl rings in each ligand. At 600 nm the complexes with three aryl rings were significantly better optical limiters than the smaller compounds with two aryl rings in the ligands.

show abstract

Section: Scheme 3: Synthesis Of Arylalkynyl Platinum(ii) Compoundssupporting

confidence: 78%

Section: Preparation Of New Dialkynyl Platinum(ii) Compoundsmentioning

confidence: 94%

Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine Complexes

et al. 2010

View full text Add to dashboard Cite

show abstract

“…For DFT computations, there are many works paying attention on the applicability to calculations of NLO properties. [11][12][13][14][15][16][17][18] One of the concerns in this work is how variations in basis set for different hybrid functionals (B3LYP, 19,20 B97-2, 21 PBE0, 22,23 BMK, 24 and BH&HLYP 19,25 ) can change the computed nonlinear response. Also, to assess the merits of range-separated and global hybrids, we carried out DFT computations with the CAM-B3LYP (Coulomb-attenuating method applied to B3LYP) functional 26 and the LC-xPBE (long-range-corrected xPBE) functional.…”

Section: Introductionmentioning

confidence: 99%

Computational study of static first hyperpolarizability of donor–acceptor substituted (E)‐benzaldehyde phenylhydrazone

2010

J Comput Chem

View full text Add to dashboard Cite

Various hybrid functionals (B3LYP, B97-2, PBE0, BMK, BH&HLYP, CAM-B3LYP, and LC-ωPBE) implemented in density functional theory were applied to give estimate of static first hyperpolarizabilty (β(0)) of (E)-benzaldehyde phenylhydrazone designated as (E)-BPH. Against those of MP2 computations as a function of the underlying density functional, good agreement was obtained with the BH&HLYP and CAM-B3LYP functionals. The LC-ωPBE functional and the B3LYP, PBE0, B97-2, and BMK functionals underestimated and overestimated β(0), respectively. The basis set effect on the calculated β(0) was also investigated. It turned out that the 6-311+G(2d,p) basis set provided excellent converged value of β(0). On the basis of the calculated results, we investigated the substituent effect on β(0) of donor-acceptor (D-A) substituted (E)-BPH systematically by using the BH&HLYP and CAM-B3LYP computations with the 6-311+G(2d,p) basis set. We proposed a Zwitterion structure to explain the calculated trend in the substituent effect and the enhanced hyperpolarizability of type II compounds (A-(E)-BPH-D) than type I compounds (D-(E)-BPH-A). Natural bonding orbital analysis carried out at BH&HLYP/6-311+G(2d,p)//B3LYP/6-31G(2df,p) level of theory substantiated the claim.

show abstract

“…Due to its remarkable characteristics, such as the advantageous excitation in the near-IR region and the high spatial localization of excitation, the 2PA has been used in several kinds of applications including 3D optical data storage12, fluorescence imaging345, all-optical switching67, optical power limiting8910, photodynamic therapy111213, frequency upconverted lasing14, coherent control of molecular systems1516, microfabrication via photopolymerization1718, micromachining1920, to name a few.…”

mentioning

confidence: 99%

Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules

Vivas

Silva

Malinge

et al. 2014

Sci Rep

Self Cite

View full text Add to dashboard Cite

This article reports on a comprehensive study of the two-photon absorption (2PA) properties of six novel push-pull octupolar triarylamine compounds as a function of the nature of the electron-withdrawing groups. These compounds present an octupolar structure consisting of a triarylamine core bearing two 3,3′-bis(trifluoromethyl)phenyl arms and a third group with varying electron-withdrawing strength (H < CN < CHO < NO2 < Cyet < Vin). The 2PA cross-sections, measured by using the femtosecond open-aperture Z-scan technique, showed significant enhancement from 45 up to 125 GM for the lowest energy band and from 95 up to 270 GM for the highest energy band. The results were elucidated based on the large changes in the transition and permanent dipole moments and in terms of (i) EWG strength, (ii) degree of donor-acceptor charge transfer and (iii) electronic coupling between the arms. The 2PA results were eventually supported and confronted with theoretical DFT calculations of the two-photon transition oscillator strengths.

show abstract

Theoretical Simulations of Clamping Levels in Optical Power Limiting

Cited by 22 publications

References 17 publications

Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine Complexes

Luminescence, Singlet Oxygen Production, and Optical Power Limiting of Some Diacetylide Platinum(II) Diphosphine Complexes

Computational study of static first hyperpolarizability of donor–acceptor substituted (E)‐benzaldehyde phenylhydrazone

Molecular Structure – Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules

Contact Info

Product

Resources

About