Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis
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...
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2011
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v115_n47_p23315_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v115_n47_p23315_Rodriguez |
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paper:paper_19327447_v115_n47_p23315_Rodriguez2023-06-08T16:31:30Z Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis Rodriguez, Silvio David Bernik, Delia Leticia Botek, Edith Lilián Dichroism X ray diffraction CD spectra Different layers Geometrical distortion Inclusion complex Spectroscopic technique Theoretical simulation Theoretical study Cyclodextrins 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. © 2011 American Chemical Society. Fil:Rodríguez, S.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bernik, D.L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Botek, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v115_n47_p23315_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v115_n47_p23315_Rodriguez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Dichroism X ray diffraction CD spectra Different layers Geometrical distortion Inclusion complex Spectroscopic technique Theoretical simulation Theoretical study Cyclodextrins |
| spellingShingle |
Dichroism X ray diffraction CD spectra Different layers Geometrical distortion Inclusion complex Spectroscopic technique Theoretical simulation Theoretical study Cyclodextrins Rodriguez, Silvio David Bernik, Delia Leticia Botek, Edith Lilián Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| topic_facet |
Dichroism X ray diffraction CD spectra Different layers Geometrical distortion Inclusion complex Spectroscopic technique Theoretical simulation Theoretical study Cyclodextrins |
| description |
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. © 2011 American Chemical Society. |
| author |
Rodriguez, Silvio David Bernik, Delia Leticia Botek, Edith Lilián |
| author_facet |
Rodriguez, Silvio David Bernik, Delia Leticia Botek, Edith Lilián |
| author_sort |
Rodriguez, Silvio David |
| title |
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| title_short |
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| title_full |
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| title_fullStr |
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| title_full_unstemmed |
Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| title_sort |
amylose-vanillin complexation assessed by a joint experimental and theoretical analysis |
| publishDate |
2011 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v115_n47_p23315_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v115_n47_p23315_Rodriguez |
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