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Theoretical study of macroscopic optical nonlinearities of "parallel connection" chromophores containing PNA units
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2013 (English)In: Journal of nonlinear optical physics and materials, ISSN 0218-8635, Vol. 22, no 2, 1350014- p.Article in journal (Refereed) Published
Abstract [en]

The semi-empirical method ZINDO was employed to study relationship between macroscopic optical nonlinear parameter mu beta/MW (where mu is the dipole moment, beta is the first hyperpolarizability, and MW is molecular weight) and the number of parallel non-conjugated D-pi-A units in a chromophore. The computational results show that macroscopic optical nonlinear parameter mu beta/MW value increases remarkably from 1.64 to 2.53 with increasing the number of parallel and non-conjugated p-Nitroaniline (PNA) units in a chromophore from 1 to 3. Then the mu beta/MW value decreases rapidly from 2.53 to 0.43 with increasing the number of PNA units in a chromophore from 3 to 5. It suggests that design of chromophores containing two or three parallel non-conjugated D-pi-A units would be an effective strategy for increasing the first hyperpolarizability and macroscopic optical nonlinearity of designed NLO materials.

Place, publisher, year, edition, pages
2013. Vol. 22, no 2, 1350014- p.
Keyword [en]
Nonlinear optical material, H-shaped chromophore, macroscopic optical non-linearity, the first hyperpolarizability, optical transparency
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Identifiers
URN: urn:nbn:se:kth:diva-125764DOI: 10.1142/S0218863513500148ISI: 000321775700002Scopus ID: 2-s2.0-84880261879OAI: oai:DiVA.org:kth-125764DiVA: diva2:640625
Note

QC 20130814

Available from: 2013-08-14 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved

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