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  • 1
    Electronic Resource
    Electronic Resource
    Conformational studies of p-t-butylcalix(4)arene and its toluene complex (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 233-245 
    Details
    ISSN: 1432-2234
    Keywords: p-t- Butylcalix(4)arene ; Conformation ; Complex ; Inclusion ; MO
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Theoretical investigation of the conformations of p-t-butylcalix(4)arene and its toluene complex were carried out. The hydrogen bonding potential function suitable for the cyclic hydrogen bonds of calix(4)arene was obtained by least-squares fitting to the ab initio MO calculation results. It was found that the calix(4)arene has an enough flexibility for the complexation with molecules a little larger than the pore composed of the t-butyl groups; the complex formation does not need any activation energy. During the complex formation, the conformational changes of the calix(4)arene are small. Contribution of the dispersion interaction to the complexation energy is predominant. The cyclic hydrogen bond may not induce the allosteric effect at the binding site.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528568
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Normal mode calculation and IR band assignments of A-type zeolite (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 307-319 
    Details
    ISSN: 1432-2234
    Keywords: Band assignments ; Normal modes ; IR-zeolites ; Pseudolattice calculations ; Force constants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Normal mode calculation of A-type zeolite was carried out with the potential energy functions obtained from the constraint method. Mass-weighted cartesian coordinates and the pseudo-lattice method were used. The assignments of IR absorption bands were made with the calculated normal modes, by using the calculated absorption intensities of the modes and the degrees of contribution of the internal coordinates to the modes. The force constants of internal coordinate motions within the framework were also calculated and are compared with the empirical values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00533196
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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