Solvatochromic betaine dyes of different hydrophobicity in ionic surfactant micelles: Molecular dynamics modeling of location character

Solvatochromic betaine dyes of different hydrophobicity in ionic surfactant micelles: Molecular... Colloids and Surfaces A 538 (2018) 583–592 Contents lists available at ScienceDirect Colloids and Surfaces A journal homepage: www.elsevier.com/locate/colsurfa Solvatochromic betaine dyes of different hydrophobicity in ionic surfactant micelles: Molecular dynamics modeling of location character Vladimir S. Farafonov, Alexander V. Lebed, Nikolay O. Mchedlov-Petrossyan Department of Physical Chemistry, V. N. Karazin Kharkov National University, 61022, Kharkov, Ukraine GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: In this paper, the locus and hydration character of three solvatochromic pyridinium-N-phenolate dyes in ionic Betaine dye surfactant micelles were examined using molecular dynamics modeling. These dyes, also called ‘betaine dyes’, Solvatochromism are of various hydrophobicity due to different substituents in 2,6-positions of the phenolate moiety. They are as Micelle follows: 4-(2,4,6-triphenylpyridinium-1-yl)phenolate, 2,6-dichloro-4-(2,4,6-triphenylpyridinium-1-yl)phenolate, Localization and 2,6-di-tert-butyl-4-(2,4,6-triphenylpyridinium-1-yl)phenolate; the abbreviations are BD-H, BD-Cl, and BD- Molecular dynamics tBu, respectively. The results were compared with those obtained previously with the so-called Reichardt’s standard betaine dye, 4-(2,4,6-triphenylpyridinium-1-yl)-2,6-diphenylphenolate, or BD-Ph. The aggregates of widely used ionic surfactants, sodium dodecyl sulfate, SDS, and cetyltrimethylammonium bromide, CTAB, were selected as the most typical micellar media. The results of modeling shed some light on the state of the solva- tochromic dipoles within the micellar pseudophase. Though the location of the dyes http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Colloids and Surfaces A: Physicochemical and Engineering Aspects Elsevier

Solvatochromic betaine dyes of different hydrophobicity in ionic surfactant micelles: Molecular dynamics modeling of location character

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0927-7757
eISSN
1873-4359
D.O.I.
10.1016/j.colsurfa.2017.11.046
Publisher site
See Article on Publisher Site

Abstract

Colloids and Surfaces A 538 (2018) 583–592 Contents lists available at ScienceDirect Colloids and Surfaces A journal homepage: www.elsevier.com/locate/colsurfa Solvatochromic betaine dyes of different hydrophobicity in ionic surfactant micelles: Molecular dynamics modeling of location character Vladimir S. Farafonov, Alexander V. Lebed, Nikolay O. Mchedlov-Petrossyan Department of Physical Chemistry, V. N. Karazin Kharkov National University, 61022, Kharkov, Ukraine GR APHICAL A BSTRACT ARTICLE I NFO ABSTRACT Keywords: In this paper, the locus and hydration character of three solvatochromic pyridinium-N-phenolate dyes in ionic Betaine dye surfactant micelles were examined using molecular dynamics modeling. These dyes, also called ‘betaine dyes’, Solvatochromism are of various hydrophobicity due to different substituents in 2,6-positions of the phenolate moiety. They are as Micelle follows: 4-(2,4,6-triphenylpyridinium-1-yl)phenolate, 2,6-dichloro-4-(2,4,6-triphenylpyridinium-1-yl)phenolate, Localization and 2,6-di-tert-butyl-4-(2,4,6-triphenylpyridinium-1-yl)phenolate; the abbreviations are BD-H, BD-Cl, and BD- Molecular dynamics tBu, respectively. The results were compared with those obtained previously with the so-called Reichardt’s standard betaine dye, 4-(2,4,6-triphenylpyridinium-1-yl)-2,6-diphenylphenolate, or BD-Ph. The aggregates of widely used ionic surfactants, sodium dodecyl sulfate, SDS, and cetyltrimethylammonium bromide, CTAB, were selected as the most typical micellar media. The results of modeling shed some light on the state of the solva- tochromic dipoles within the micellar pseudophase. Though the location of the dyes

Journal

Colloids and Surfaces A: Physicochemical and Engineering AspectsElsevier

Published: Feb 5, 2018

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