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Vol.5 , No. 1, Publication Date: Mar. 6, 2019, Page: 1-6
 and cationic surfactant (cetylpyridinium bromide, CPB) has been studied. In order to optimize the geometry of molecules in this research, the methods of molecular mechanics MM+ and AMBER have been used. Energy (standard enthalpy of formation) and the most probable structure of associates were determined with the help of AM1 and PM3 semiempirical methods. Based on the obtained data, it can be concluded that the formation of associates is energetically determined and for the considered systems, “SR + CPB”, “EE + CPB” runs with a large gain in energy. This is especially true for system simulations in the presence of water.&picture=http://www.aascit.org/aascit/decorators/img/journal/970.jpg)
| [1] | Serghey Andreyevich Shapovalov, Research Institute of Chemistry, V. N. Karazin Kharkiv National University, Kharkiv, Ukraine. |
| [2] | Vadim Konstantinovich Ponomarov, Research Institute of Chemistry, V. N. Karazin Kharkiv National University, Kharkiv, Ukraine. |
The study of the “dye – surfactant” interactions is very important in view of its practical application in biochemistry, analytical chemistry and modern pharmaceutical engineering; currently, they are interesting as structural nanosystems. Association between anionic xanthene dyes (Sulfo Rhodamine B, SR, or Ethyl Eosin, EE) and cationic surfactant (cetylpyridinium bromide, CPB) has been studied. In order to optimize the geometry of molecules in this research, the methods of molecular mechanics MM+ and AMBER have been used. Energy (standard enthalpy of formation) and the most probable structure of associates were determined with the help of AM1 and PM3 semiempirical methods. Based on the obtained data, it can be concluded that the formation of associates is energetically determined and for the considered systems, “SR + CPB”, “EE + CPB” runs with a large gain in energy. This is especially true for system simulations in the presence of water.
Keywords
Association, Sulfo RhodamineB, Ethyl Eosin, Surfactant, Enthalpy of Formation, Semiempirical Methods
Reference
| [01] | Shapovalov S. A. (2018) Processes of Self-Association of Dyes in Solutions: [monograph]. Riga, Academic Publishing of European Union, OmniScriptum Publishing group, 122 p. – ISBN 978-613-9-82294-2. https://www.weltbild.ch/artikel/buch/processes-of-self-association-of-dyes-in-solutions_24739969-1. |
| [02] | Ishchenko A. A., Shapovalov S. A. (2004) Heterogeneous association of the ions of dyes in solutions (review). J. Appl. Spectrosc. (Belarus) 71: 605-629. |
| [03] | Bazel’ Y. R., Lavra V. M. (2015) A combination of microextraction separation, preconcentration, and spectrophotometric detection for the determination of sodium dodecyl sulfate with quinaldine red. J. Analyt. Chem. 70: 305-309. |
| [04] | Shapovalov S. A., Svishchova Y. A. (2018) Heteroassociates of Pinacyanol Cation in Aqueous Solutions: Formation and their Interaction with Organic Multiply Charged Anions. French-Ukrainian J. Chem. 6: 21-30. |
| [05] | Shapovalov S. A. (2017) Cation-anionic association of Organic Dyes in Aqueous Solutions: Structure and Properties of Associates. Modern Organic Chem. Res. 2: 195-203. |
| [06] | Obushenko T., Tolstopalova N., Kulesha O., Astrelin I. (2016) Thermodynamic Studies of Bromphenol Blue Removal from Water Using Solvent Sublation. Chemistry Chem. Technol.: 10, 515-518. |
| [07] | Ghosh S. K., Khatua P. K., Bhattacharya S. Ch. (2004) Physicochemical Characteristics of Reverse Micelles of Polyoxyethylene Nonyl Phenol in Different Organic Solvents. J. Coll. Interf. Sci.: 279, 523-532. |
| [08] | Huibers P. D. T. (1999) Quantum-Chemical Calculations of the Charge Distribution in Ionic Surfactants. Langmuir 15: 7546-7550. |
| [09] | Hihara T., Okada Ya., Morita Z. (2004) Photo-oxidation of Pyrazolinylazo Dyes and Analysis of Reactivity as Azo and Hydrazone Tautomers Using Semiempirical Molecular Orbital PM5 Method. Dyes and Pigments 69: 151-176. |
| [10] | Caricato M., Mennucci B., Tomasi J. (2006) Solvent Polarity Scales Revisited: a ZINDO-PCM Study of the Solvatochromism of Betaine-30. Int. J. Interf. Between Chem. Phys.: 104, 875-887. |
| [11] | Shapovalov S. A. (2017) Association of Quinaldine Red Cation in an Aqueous Solution: the Interaction with Anionic Dyes. AASCIT J. Nanoscience: 3, 35-40. |
| [12] | MOPAC2009TM, Available: http://openmopac.net/MOPAC2009.html. |
| [13] | Shapovalov S. A. (2010) Interaction of Sulfophthaleine Anions with Cationic Dyes in Aqueous Solution. Russ. J. Gen. Chem. 80: 953-963. |
| [14] | Shapovalov S. A. (2011) Association of Anions of Phenolsulfonephthalein and its Alkyl-substituted Derivatives with Single-charged Cations of Polymethines. Russ. Chem. Bull. (Internat. Ed.), 60: 465-473. |
| [15] | Dewar M. J. S., Storch D. M. (1985) Comparative Tests of Theoretical Procedures for Studying Chemical Reactions. J. Amer. Chem. Soc. 107: 3898-3902. |
| [16] | Astakhov S. A., Baranov V. I., Gribov L. A. (2008) Theory and Methods of Computational Vibronic Spectroscopy. New York, Nova Science Publishers, 87 p. |
| [17] | Stewart J. J. P. (2000) MOPAC 2000. User’s Manual. New York, Fujitsu Limited, 433 р. |
| [18] | Ponomarov V. K., Shapovalov S. A. (2018) Spectrophotometrically determination of the critical micelle concentration of cetylpyridinium bromide by the use of dye. Current Chemical Problems: 1, 208. |
