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Erschienen in: Optical and Quantum Electronics 3/2016

01.03.2016

Theoretical study of the effect of π-conjugated transmitter of D–π–A ruthenium systems on the quadratic NLO properties

verfasst von: A. Migalska-Zalas

Erschienen in: Optical and Quantum Electronics | Ausgabe 3/2016

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Abstract

In this work, we present the theoretical quantum chemical calculation of effect of π-conjugated transmitter variation of two types of acceptor based on barbituric acid (with R=H or R=Me) of the organometallic molecules. The one-photon absorption OPA, dipole moments (μ), first hyperpolarizabilities (β), frontier molecular orbital energies based on the semi-empirical ZINDO/1 method within a framework of the restricted Hartree–Fock approach have been calculated. This method was employed to study relationship between first hyperpolarizabilities and the a kind of transmitter of π-conjugated ligand in the investigated organometallic compounds. Using this method, we found excellent agreement with experimental S1 → S0 excitation energies. The investigated complexes show large optical second order nonlinearities in comparison with metal alkynyl and related complexes.

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Metadaten
Titel
Theoretical study of the effect of π-conjugated transmitter of D–π–A ruthenium systems on the quadratic NLO properties
verfasst von
A. Migalska-Zalas
Publikationsdatum
01.03.2016
Verlag
Springer US
Erschienen in
Optical and Quantum Electronics / Ausgabe 3/2016
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI
https://doi.org/10.1007/s11082-016-0468-3

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