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  • Cyanine spectra  (1)
  • Key words: Acetylcholine-benzene – Ab initio self-consistent-field second-order Møller-Plesset – Complexation energy – Structure  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Cation π interaction between acetylcholine and the benzene ring (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 78-81 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Acetylcholine-benzene – Ab initio self-consistent-field second-order Møller-Plesset – Complexation energy – Structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  Ab initio self-consistent-field second-order Møller–Plesset perturbation theory computations including basis set superposition error and zero-point vibrational energy corrections have been performed on the complexation of benzene with the polar head of acetylcholine (ACh). The ACh–benzene complex is about 0.5 kcal/mol less stable than the corresponding tetramethylammonium (TMA)–benzene complex, with a structure a little distorted with respect to the latter. The electronic structure of ACh is little modified by the ligand. Overall, the replacement of one methyl group of TMA by the acetyl tail of ACh does not affect strongly the complexation to benzene, as far as the main interaction is concerned.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002149900107
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Topological implications of Y-conjugation for electronic transitions of cyanine dyes (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 299-304 
    Details
    ISSN: 1432-2234
    Keywords: Graph theory ; Conjugation ; Cyanine spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract To understand connections between electronic transitions of dyes having related conjugated systems, topological arguments from graph theory are often helpful. Using the Chebyshev expansion of the characteristic polynomials of cyanines, it is shown that the two possible structures of tribranched cyanines, i.e., a strongly out-of-plane orientation of one of the conjugated branches or a Y-conjugation of the entire unsaturated system, are both consistent with the similarities between visible absorption of these compounds and of simple chains. To choose between these two structures, evidence from other sources should be added.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529101
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    Paper (German National Licenses)
    Fulltext
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