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  • Computational Chemistry and Molecular Modeling  (1)
  • General Chemistry  (1)
  • 1
    ISSN: 0947-6539
    Keywords: calixarenes ; lanthanides ; luminescence ; molecular dynamics ; N ligands ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new family of cone-shaped podands and barrel-shaped cryptands based on calix[4]arenes incorporating 5,5′-substituted 2,2′-bipyridine subunits were prepared and characterized. The Eu3+ and Tb3+ complexes of the podands bearing two, three, or four bipyridine chromophores could be isolated. High molar absorption coefficients (εmax = 39 600M-1 cm-1 for Eu4 and 26 700M-1 cm-1 for Eu3) and high metal luminescence quantum yields (16% for Eu4 and 15% for Eu3) were obtained. Molecular dynamics simulations on Eu4 showed that the bipyridine arms wrap around the lanthanide cation, efficiently shielding the cation from solvent molecules. In the presence of chloride counter-ions the fourth bipyridine arms does not coordinate the lanthanide ion. Ligands bearing two bipyridine units and two additional functional groups - ethyl butyrate or N-propylpyrrole - did not give stable lanthanide complexes. The barre-land containing two calix[4]arene moieties and four bipyridine groups did not form complexes with lanthanide ions, most probably because of the rigidity of the ligand.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 42-51 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The analysis of the hydration of NH4+ and the estimation of relative or absolute free energies of hydration by means of Monte Carlo computer simulations using different 1-6-12 potential functions is reported. Two electrostatic representations of NH4+ (used respectively by W.L. Jorgensen and P.A. Kollman) in conjunction with two common water models (TIP3P and TIP4P) are considered. A change in relative hydration free energies of 1.7 kcal/mol is found when the NH4+ models are mutated into each other in either TIP3P or TIP4P. The NH4+ → Na+ mutation in both solvent models leads to similar but overestimated relative hydration energies of about -28.7 kcal/mol. Similarly, the NH4+ annihilation significantly overestimates the absolute free energy of hydration.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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