Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers

F. Castet, R. Méreau, E. Botek, B. Champagne

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Abstract

Using a theoretical approach combining classical molecular dynamics and quantum chemistry calculations, we investigate the impact of the dynamical disorder, as well as of the impact of chemical substitution, on the nonlinear optical responses of helical oligomers based on pyridine-pyrimidine units. The fluctuations in the Hyper-Rayleigh scattering and electric field-induced second harmonic generation responses are analyzed with respect to the geometrical changes along molecular dynamics conducted at room temperature, providing therefore an insight into the relationships between the nature of the unit cell, the thermally induced geometrical fluctuations of the system, and its NLO properties.
Original languageEnglish
Pages (from-to)559-563
Number of pages5
JournalAIP Conference Proceedings
Volume1504
DOIs
Publication statusPublished - 1 Jan 2012

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pyrimidines
pyridines
molecular dynamics
quantum chemistry
Rayleigh scattering
oligomers
harmonic generations
disorders
substitutes
chemistry
electric fields
room temperature
cells

Cite this

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Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers. / Castet, F.; Méreau, R.; Botek, E.; Champagne, B.

In: AIP Conference Proceedings, Vol. 1504, 01.01.2012, p. 559-563.

Research output: Contribution to journalArticle

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