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Modeling of plastic scintillation composition of poly(methyl methacrylate)–naphthalene–POPOP
Author(s) -
Irgibaeva Irina Smailovna,
Barashkov Nikolay,
Aldongarov Anuar,
Mantel Artur,
Barashkova Irina
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22724
Subject(s) - naphthalene , chromophore , monomer , methyl methacrylate , zindo , chemistry , dimer , polymer chemistry , methacrylate , computational chemistry , molecule , photochemistry , polymer , organic chemistry
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