NLO properties of metallabenzene-based chromophores

A time-dependent density functional study

Amir Karton, Mark A. Iron, Milko van der Boom, Jan M L Martin

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

The static and dynamic first hyperpolarizabilities for a series of substituted metallabenzene-based nonlinear optical (NLO) chromophores were determined by time-dependent density functional theory (TDDFT). The electronic excitation contributions to the first hyperpolarizability are rationalized in terms of the two-level model. The effects on the hyperpolarizabilities of (a) the metal center (Os, Ir, Pt); (b) the ligand environment (PH3, CO, Cl); (c) various donor and acceptor substituents (NH2, OH, Me, H, Cl, Br, I, COOMe, COOH, CN, NO2); and (d) the length of π-conjugation were studied. Our calculations predict that metallabenzenes have significant second-order NLO susceptibilities, ranging from βtot 0, = 1.0 × 10-29 to 5.6 × 10-28 esu and from μβtot 0 = 3.0 × 10-47 to 1.1 × 10-44 esu, that can be tuned by changing the metal center and/or ligand environment.

Original languageEnglish
Pages (from-to)5454-5462
Number of pages9
JournalJournal of Physical Chemistry A
Volume109
Issue number24
DOIs
Publication statusPublished - Jun 23 2005

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Chromophores
chromophores
Optical properties
Metals
Ligands
optical properties
ligands
Carbon Monoxide
conjugation
metals
Density functional theory
density functional theory
magnetic permeability
electronics
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

NLO properties of metallabenzene-based chromophores : A time-dependent density functional study. / Karton, Amir; Iron, Mark A.; van der Boom, Milko; Martin, Jan M L.

In: Journal of Physical Chemistry A, Vol. 109, No. 24, 23.06.2005, p. 5454-5462.

Research output: Contribution to journalArticle

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