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A QSPR study on optical limiting of organic compounds
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 387, no 4-6, 238-242 p.Article in journal (Refereed) Published
Abstract [en]

The optical limiting performance of 23 structurally different organic compounds has been measured at the wavelength of 532 nm. Molecular orbital ab initio calculations were performed to generate molecular electronic variables that were applied in a quantitative structure–property relationship (QSPR) study. A model that predicts the optical limiting response was constructed by using a partial least square (PLS) analysis. Six variables that play a major role for the optical limiting ability of organic materials were identified.

 

Place, publisher, year, edition, pages
Amsterdam: North-Holland Publishing Co , 2004. Vol. 387, no 4-6, 238-242 p.
Identifiers
URN: urn:nbn:se:umu:diva-5633DOI: doi:10.1016/j.cplett.2004.02.023OAI: oai:DiVA.org:umu-5633DiVA: diva2:145214
Available from: 2007-01-04 Created: 2007-01-04 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Organic and organometallic compounds for nonlinear absorption of light
Open this publication in new window or tab >>Organic and organometallic compounds for nonlinear absorption of light
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The demand for protection of eyes and various types of optical sensors from laser-beam pulses has resulted in the search for optical limiting devices that have the property of being transparent at low intensity of light (normal light), but non-transparent towards high intensity (laser) light. This type of protection may be obtained by using an organic material that displays nonlinear optical (NLO) properties. Examples of NLO effects that can be used for optical limiting are reverse saturable absorption (RSA), two-photon absorption (TPA) and nonlinear refraction.

The advantage of using compounds that show such NLO effects is that they can have very fast response and are self-activating, that is, there is no need for externally controlled switching to obtain optical limiting.

In this work, several dialkynyl substituted thiophenes and some thiophenyl-alkynyl-platinum(II)-complexes were synthesized and tested for nonlinear absorption of light. A palladium-copper mediated coupling (Sonogashira coupling) was utilized for all reactions between terminal alkynes and aryl halides.

Molecular orbital calculations were used in order to screen for suitable properties, such as the second hyperpolarizability, in compounds of interest.

A quantitative structure-activity relationship (QSPR) study using a PLS approach were performed in order to identify important molecular electronic variables for optical limiting of organic compounds.

Place, publisher, year, edition, pages
Umeå: Kemi, 2007. 84 p.
Keyword
Organic chemistry, Nonlinear absorption, thiophene, platinum complexes, optical limiting, sonogashira coupling reactions, molecular orbital calculations, Organisk kemi
Research subject
Organic Chemistry
Identifiers
urn:nbn:se:umu:diva-965 (URN)91-7264-243-2 (ISBN)
Public defence
2007-01-26, KB3B1, KBC, Umeå universitet, Umeå, 10:00 (English)
Opponent
Supervisors
Available from: 2007-01-04 Created: 2007-01-04 Last updated: 2009-09-07Bibliographically approved

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