Read e-book online acetylene chermistry PDF

By F. Diederich, P. J. Stang, R. R. Tykwinski

ISBN-10: 3527305181

ISBN-13: 9783527305186

ISBN-10: 3527306714

ISBN-13: 9783527306718

ISBN-10: 3527307133

ISBN-13: 9783527307135

ISBN-10: 3527307141

ISBN-13: 9783527307142

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The latter may be extracted either experimentally from the experimentally measured UV/Vis spectrum, or theoretically by use of the “dimer splitting” method [98] and the energy splitting of the relevant orbitals (extended Hçckel level). Theoretical and experimental results are in good agreement. Insertion of a second triple bond or/and a phenylene unit results in a reduced coupling relative to a linkage made of a single triple bond, although replacement of the phenylene with an anthracenylene enhances the coupling markedly.

93 q 105 a. u. for chain and ring compounds respectively, indicating they are promising third-order NLO materials with good transparency to visible light. Mixed vinylphenylene/ethynylphenylene oligomers were also investigated at the semiempirical level [79]. Their simulated spectra are in good agreement with experimentally obtained data, and highlight the effect of the central aromatic ring on the nature of the lowest excited state. The conformational behaviors of OEPs are closely related to the effective extents of conjugation.

6) has been studied at the CASSCF level, through the characterization of the low-lying excited states of both forms [71]. The dependence of electronic and optical properties of PTA oligomers on the chain length have been studied up to the hexadecamer [72]. AM1 geometries, INDO gas-phase ionization potentials and electron affinities (EAs), and VEH/ SOS second-order hyperpolarizabilities (g) have been calculated: EA and g values increase up to the octamer, and then saturate at around ten repeating units, in agreement with experimentally obtained results.

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acetylene chermistry by F. Diederich, P. J. Stang, R. R. Tykwinski

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