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Optical limiting properties of Zinc- and Platinum-based organometallic compounds
KTH, Tidigare Institutioner, Bioteknologi.
KTH, Tidigare Institutioner, Bioteknologi.
KTH, Tidigare Institutioner, Bioteknologi.
KTH, Tidigare Institutioner, Bioteknologi.ORCID-id: 0000-0002-1763-9383
2004 (Engelska)Ingår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 108, nr 36, s. 7406-7416Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2004. Vol. 108, nr 36, s. 7406-7416
Nyckelord [en]
Activation energy, Electromagnetic wave propagation, Optical properties, Optical pumping, Optical resolving power, Photolysis, Raman spectroscopy, Saturation (materials composition)
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-5088DOI: 10.1021/jp040078sISI: 000223703600010Scopus ID: 2-s2.0-4544279724OAI: oai:DiVA.org:kth-5088DiVA, id: diva2:7843
Anmärkning
QC 20100924 QC 20110916Tillgänglig från: 2005-04-28 Skapad: 2005-04-28 Senast uppdaterad: 2017-12-05Bibliografiskt granskad
Ingår i avhandling
1. Charge-transfer excitations and phtophysical properties of molecular building blocks
Öppna denna publikation i ny flik eller fönster >>Charge-transfer excitations and phtophysical properties of molecular building blocks
2005 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2005. s. 43
Serie
Theses in philosophy from the Royal Institute of Technology, ISSN 1654-627X
Nyckelord
Theoretical chemistry, Photophysical porperties, CCSD, CASSCF, Teoretisk kemi
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
urn:nbn:se:kth:diva-184 (URN)91-7178-020-3 (ISBN)
Disputation
2005-05-12, FA32, Albanova centrum, 10:00
Opponent
Handledare
Anmärkning
QC 20101011Tillgänglig från: 2005-04-28 Skapad: 2005-04-28 Senast uppdaterad: 2011-11-23Bibliografiskt granskad

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Ågren, Hans

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Baev, AlexanderRubio-Pons, OscarGel'Mukhanov, FarisÅgren, Hans
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