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- W2000592352 abstract "The CNDO/S semiempirical quantum chemical method is used for calculation of the spectra of H(CONH)ηH oligomers (ηmax = 6), for the purpose of assigning the absorption bands in the ultraviolet spectrum of polybutylisocyanate (PBIC). Analysis of the results of the calculations show that the bands in the spectrum of PBIC represent combinations of closely situated transitions of approximately the same intensity. The strong band observed experimentally at 249 nm is produced by a group of transitions corresponding to the ππ∗-transition of the monomer unit of PBIC. Delocalization of electrons has a very much smaller effect on the spectrum of polyisocyanates than in the spectrum of polymers for example. The electronic transitions producing the observed bands are at least partially localized. The reasons for the difference between the calculated and observed wavelengths of the electronic transitions are discussed." @default.
- W2000592352 created "2016-06-24" @default.
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- W2000592352 date "1975-01-01" @default.
- W2000592352 modified "2023-09-26" @default.
- W2000592352 title "Calculation of the electronic spectra of isocyanate oligomers" @default.
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- W2000592352 doi "https://doi.org/10.1016/0032-3950(75)90497-9" @default.
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