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Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching

✍ Scribed by Kyrill Yu. Suponitsky; Artem E. Masunov; Mikhail Yu. Antipin

Publisher: Royal Society of Chemistry
Year: 2008
Tongue: English
Weight: 274 KB
Volume: 18
Category: Article
ISSN: 0959-9436
DOI: 10.1016/j.mencom.2008.09.013

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✦ Synopsis

In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design.

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