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Abstracts Book - IMRC 2018

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• SB1-O003 Invited Talk<br />

NAPHTYL- AND PYRENYL-FLAVYLIUM DYADS: SYNTHESIS, DFT<br />

AND OPTICAL PROPERTIES<br />

Gerardo Zaragoza Galán 1<br />

1 Universidad Autónoma de Chihuahua, Chemistry, Mexico.<br />

A one-step preparation of flavylium salts containing naphtyl and pyrenyl<br />

moieties is described hereafter. Flavylium salts were successfully characterized<br />

by 1 H NMR spectroscopy and ESI-MS spectrometry. Theoretical calculations<br />

were carried out by means of Density Functional Theory in order to simulate<br />

flavylium cation electronic transitions. Molecular simulation of -naphtyl<br />

derivatives displayed a coplanar conformation between naphthalene and<br />

benzopyrylium moieties. In contrast, DFT analysis exhibited a non-coplanar<br />

arrangement of pyrene and benzopyrylium units. These former statements in<br />

coherence with the absorption experiments where the naphtyl-flavylium dyads<br />

shows a red-shifted maximum absorption band with respect to pyrene dyads,<br />

led us to conclude that these bathochromic effects are associated with a more<br />

planar conformation.<br />

Acknowledgment:<br />

GZG thanks to Consejo Nacional de Ciencia y Tecnología (CONACyT) for support<br />

(CB-2013-01 Project number 222847).<br />

Keywords: Flavylium Salts, Optical properties, DFT<br />

Presenting authors email: ger210582@yahoo.com.mx

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