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Quantum chemical investigation on one- and two-photon absorption properties for a series of donor-pi-acceptor-type compounds with trivalent boron as an acceptor
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2007 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 820, no 1-3, 98-106 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, one- and two-photon absorption properties as well as the transition nature of a series of donor-pi-acceptor-type compounds with trivalent boron as an acceptor have been theoretically studied by using INDO/SDCI method. Our calculations indicate that the four o-methyl moieties on the two mesityl groups play an important part in protecting the trivalent boron from being attacked by oxygen in the air. The trivalent boron containing group can be an all-right electron-acceptor with some bulky groups attached to it. On the basis of geometry optimization and UV-vis spectra, the positions and strengths of two-photon absorption for these molecules were reported.

Place, publisher, year, edition, pages
2007. Vol. 820, no 1-3, 98-106 p.
Keyword [en]
two-photon absorption, cross section, trivalent boron, INDO/SDCl
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-37061DOI: 10.1016/j.theochem.2007.06.011ISI: 000250354000016Scopus ID: 2-s2.0-34548475519OAI: oai:DiVA.org:kth-37061DiVA: diva2:431942
Available from: 2011-07-27 Created: 2011-07-27 Last updated: 2017-12-08Bibliographically approved

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