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Optical limiting properties of Zinc- and Platinum-based organometallic compounds
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2004 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 108, no 36, p. 7406-7416Article in journal (Refereed) Published
Abstract [en]

Optical power limiting is theoretically studied using an approach that combines quantum electronic structure calculations of multiphoton excitations and classical calculations of dynamical wave propagation. We illustrate the capability of such a combined approach by presenting results for a couple of organometallic compounds; basic metal-base porphyrins, vinylphenylamine porhyrin, and the so-called type IVc platinum compound. A comparative analysis of their electronic properties related to nonlinear absorption of electromagnetic radiation and their optical limiting capability has been performed based on dynamical simulations of the nonlinear pulse propagation taking account of resonant as well as off-resonant effects. Several key features and rate-limiting steps in the transmission have been examined in relation to various characteristics of the pulse. It is found that the resonant vs off-resonant conditions, the saturation conditions and the dephasing play critical roles for the nonlinear transmission. The saturation effects are sensitive to the pulse duration, the inter-system crossing rate and the quenching of the higher triplet state. The inter-system crossing rate has to be comparable with the inverse pulse duration in order to boost the stepwise two-photon channel associated with singlet-singlet followed by triplet-triplet transitions. It is illustrated that structure-to-property relations of the rate-limiting steps serve as important criteria for choices of compounds suitable for the application of interest.

Place, publisher, year, edition, pages
2004. Vol. 108, no 36, p. 7406-7416
Keyword [en]
Activation energy, Electromagnetic wave propagation, Optical properties, Optical pumping, Optical resolving power, Photolysis, Raman spectroscopy, Saturation (materials composition)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-5088DOI: 10.1021/jp040078sISI: 000223703600010Scopus ID: 2-s2.0-4544279724OAI: oai:DiVA.org:kth-5088DiVA, id: diva2:7843
Note
QC 20100924 QC 20110916Available from: 2005-04-28 Created: 2005-04-28 Last updated: 2017-12-05Bibliographically approved
In thesis
1. Charge-transfer excitations and phtophysical properties of molecular building blocks
Open this publication in new window or tab >>Charge-transfer excitations and phtophysical properties of molecular building blocks
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus important.

The theoretical results for permanent dipole moments of some substituted benzenes have been obtained using the coupled cluster singles and doubles (CCSD) method. The performance of density functional theory (DFT) for the geometry and electronic properties has been compared with that of traditional ab initio methods, such as Hartree-Fock, second-order Möller Plesset perturbation theory (MP2), CCSD and CCSD(T). Limitations of the DFT methods for charge transfer molecules have been demonstrated. The multi-configuration self-consistent field (MCSCF) method has been applied to understand properties of the triplet states of benzene derivatives by studying their phosphorescence with the inclusion of contributions from vibronic coupling. It has also been employed to calculate the photophysics of the thioxanthone molecule containing three benzene rings in combination with the CASPT2 method, resolving a long-standing problem concerning the possible stable conformations of the molecule.

With knowledge of the building blocks a series of porphyrin derivatives with exceptionally large two-photon absorption cross sections were designed, and proposed for use in bioimaging applications. The static and dynamic properties of a few zinc and platinum organometallic compounds, being possible candidates for optical limiting devices, have also investigated.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. p. 43
Series
Theses in philosophy from the Royal Institute of Technology, ISSN 1654-627X
Keyword
Theoretical chemistry, Photophysical porperties, CCSD, CASSCF, Teoretisk kemi
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-184 (URN)91-7178-020-3 (ISBN)
Public defence
2005-05-12, FA32, Albanova centrum, 10:00
Opponent
Supervisors
Note
QC 20101011Available from: 2005-04-28 Created: 2005-04-28 Last updated: 2011-11-23Bibliographically approved

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Ågren, Hans

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