Modeling of plastic scintillation composition of poly(methyl methacrylate)-naphthalene-POPOP
| Autor: | Irina Barashkova, Anuar Aldongarov, I. S. Irgibaeva, N. N. Barashkov, Artur Mantel |
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| Rok vydání: | 2010 |
| Předmět: |
Dimer
Chromophore Condensed Matter Physics Poly(methyl methacrylate) Atomic and Molecular Physics and Optics chemistry.chemical_compound chemistry visual_art Polymer chemistry visual_art.visual_art_medium Physical chemistry ZINDO Physical and Theoretical Chemistry POPOP Methyl methacrylate Basis set Naphthalene |
| Zdroj: | International Journal of Quantum Chemistry. 111:2540-2544 |
| ISSN: | 0020-7608 2540-2544 |
| DOI: | 10.1002/qua.22724 |
| Popis: | Geometry optimizations of monomers were carried out with the use of Becke's three-parameter hybrid method with Lee, Yang, and Parr (B3LYP) gradient- corrected correlation functional and the standard 6-31G(d) basis set. UV-vis spectra of different naphthalene-POPOP complexes using ZINDO/S method were calculated. In these complexes, poly(methyl methacrylate) effect on chromophores was neglected and chromophores were staked. Analyzing available experimental data and obtained theoretical results, the most probable complex structure is determined. Molecular model of POPOP and naphthalene dimer corresponds to this structure. V C 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2540-2544, 2011 |
| Databáze: | OpenAIRE |
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