Modeling of plastic scintillation composition of poly(methyl methacrylate)–naphthalene–POPOP

I. S. Irgibaeva, Nikolay N. Barashkov, Anuar Aldongarov, Artur Mantel, I. I. Barashkova

2010

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DOI 10.1002/qua.22724
Data confidence 85 high
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Abstract

Abstract 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011