Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin

Date

2011-10-05

Author

Malcıoğlu, Osman Barış
Gebauer, Ralph
Varsano, Daniele
Baroni, Stefano

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

171
views

0
downloads

The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Describing the effect of the water solvent through a polarizable continuum model does not modify qualitatively the resulting picture. An explicit simulation of both solvent and thermal effects using ab initio molecular dynamics results instead in a spectrum that is compatible with the observed coloration. This result is analyzed in terms of the spectroscopic effects of the molecular distortions induced by thermal fluctuations.

Subject Keywords

Absorption, Stabilization, Anthocyanins, Molecular-dynamics

URI

https://hdl.handle.net/11511/42876

Journal

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DOI

https://doi.org/10.1021/ja201733v

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Optical characterization of Ga2SeS layered crystals by transmission, reflection and ellipsometry IŞIK, MEHMET; Hasanlı, Nızamı (2015-07-10) Optical properties of Ga2SeS crystals grown by Bridgman method were investigated by transmission, reflection and ellipsometry measurements. Analysis of the transmission and reflection measurements performed in the wavelength range of 400-1100 nm at room temperature indicated the presence of indirect and direct transitions with 2.28 eV and 2.38 eV band gap energies. Ellipsometry measurements were carried out in the 1.2-6.0 eV spectral region to get information about optical constants, real and imaginary part...
Epoxidation of Ethylene by Silver Oxide (Ag2O) Cluster: A Density Functional Theory Study Fellah, Mehmet Ferdi; van Santen, Rutger A.; Önal, Işık (2011-06-01) Density functional theory (DFT) calculations were employed to study epoxidation of ethylene on a [Ag14O9] cluster model representing silver oxide (001) surface. Theoretical results obtained in this study showed that formation paths of acetaldehyde and vinyl alcohol have higher activation barriers than that of ethylene oxide formation path on silver oxide (35 and 35 vs. 20 kcal/mol). Formation of the ethylene oxometallocycle intermediate is found to have a low probability on Ag2O(001) surface. The essential ...
Dielectric matrix influence on the photoluminescence properties of silicon nanocrystals Ferraioli, L.; Cazzanelli, M.; Daldosso, N.; Mulloni, V.; Bellutti, P.; Yerci, Selçuk; Turan, Raşit; Mikhaylov, A.n.; Tetelbaum, D.ı.; Pavesi, L. (null; 2006-12-01) Photoluminescence properties of silicon nanocrystals embedded in five different oxide matrices are analyzed. Samples are silicon rich oxide and oxynitride produced by PECVD and ion implantation and crystalline and amorphous aluminum oxide implanted with silicon.
Linear and nonlinear optical properties of Bi12GeO20 single crystal for optoelectronic applications Isik, M.; Hasanlı, Nızamı (2023-01-01) The present paper aims at presenting linear and nonlinear optical properties of Bi12GeO20 single crystals grown by Czochralski method. Transmission and reflection measurements were performed in the 400-1000 nm region. The recorded spectra were analyzed considering well-known optical models. Spectral dependencies of absorption coefficient, skin depth, refractive index, real and imaginary components of dielectric function were presented. The analyses performed on absorption coefficient showed direct bandgap a...
Spatio-temporal dynamics of femtosecond laser pulses at 1550 nm wavelength in crystal silicon Kadan, Viktor; Pavlova, Svitlana; Pavlov, Ihor; Rezaei, Hossein; Ilday, Omer; Blonskyi, Ivan (Springer Science and Business Media LLC, 2018-08-01) Spatio-temporal transformation of the femtosecond laser pulses at 1550 nm wavelength in c-Si is observed using the methods of time-resolved microscopy. The temporal dynamics of the pulse manifests itself both in widening of the frequency spectrum and in the change of on-axis time-width. It is shown, that along with Kerr effect, two-photon absorption also contributes to the temporal reshaping of the laser pulse. Despite the fact that absorption length for green light in c-Si is as small as 1 A mu m, generati...

Citation Formats

O. B. Malcıoğlu, R. Gebauer, D. Varsano, and S. Baroni, “Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin,” JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, pp. 15425–15433, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42876.