Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis

S.D. Rodríguez, D.L. Bernik, R. Méreau, F. Castet, B. Champagne, E. Botek

Research output: Contribution to journalArticle

Abstract

A joint experimental and theoretical study has been carried out on the amylose-vanillin complex, demonstrating its formation by X-ray diffraction as well as UV/visible and circular dichroism spectroscopic techniques. Theoretical simulations substantiate these experimental data and the variations of properties upon complexation by evidencing the stability of the inclusion of vanillin in the helical cavity as well as by explaining the related changes of the linear (chiro-)optical properties. In particular, the circular dichroism (CD) signature of the vanillin inclusion complex results from a geometrical distortion induced by the complexation with the surrounding amylose helix. The use of the ONIOM technique mixing B3LYP and PM6 levels of approximation to include the interactions between different layers (together with the IEFPCM model to describe the solvent) appears to be a satisfactory methodology to simulate both the UV and CD spectra for these compounds.
Original languageEnglish
Pages (from-to)23315-23322
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number47
DOIs
Publication statusPublished - 1 Dec 2011

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Amylose
Dichroism
Complexation
dichroism
inclusions
helices
Optical properties
signatures
methodology
optical properties
X ray diffraction
cavities
approximation
diffraction
vanillin
x rays
simulation
interactions

Cite this

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abstract = "A joint experimental and theoretical study has been carried out on the amylose-vanillin complex, demonstrating its formation by X-ray diffraction as well as UV/visible and circular dichroism spectroscopic techniques. Theoretical simulations substantiate these experimental data and the variations of properties upon complexation by evidencing the stability of the inclusion of vanillin in the helical cavity as well as by explaining the related changes of the linear (chiro-)optical properties. In particular, the circular dichroism (CD) signature of the vanillin inclusion complex results from a geometrical distortion induced by the complexation with the surrounding amylose helix. The use of the ONIOM technique mixing B3LYP and PM6 levels of approximation to include the interactions between different layers (together with the IEFPCM model to describe the solvent) appears to be a satisfactory methodology to simulate both the UV and CD spectra for these compounds.",
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Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis. / Rodríguez, S.D.; Bernik, D.L.; Méreau, R.; Castet, F.; Champagne, B.; Botek, E.

In: Journal of Physical Chemistry C, Vol. 115, No. 47, 01.12.2011, p. 23315-23322.

Research output: Contribution to journalArticle

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AU - Rodríguez, S.D.

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AU - Méreau, R.

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AU - Champagne, B.

AU - Botek, E.

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