Quantum chemical modeling of UV Spectra of Polyurethane Structural Fragments |
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| Authors: | M. A. Ksenofontov D. S. Umreiko M. B. Shundalau |
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| Affiliation: | (1) Department of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel; |
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| Abstract: | Results of TDDFT calculations of characteristics for excited singlet states of mono- and diisocyanates and carbamates containing from one to three phenyl groups are presented. The influence of the structural composition of the isocyanate/carbamate on the formation of its UV absorption spectrum was analyzed. |
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