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  • 1
    Electronic Resource
    Electronic Resource
    Polymer drying. VII. 1H-NMR studies of evaporation from liquid saturated poly(styrene-co-divinylbenzene) (1992)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 30 (1992), S. 1155-1161 
    Details
    ISSN: 0887-624X
    Keywords: adsorption ; desorption ; association ; polystyrene ; NMR ; polymer transitions ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Composition-studies were carried out in which samples of films composed of poly(styrene-co-divinylbenzene) particles enmeshed by poly(tetrafluoroethylene) fibers were saturated with dichloromethane and then allowed to evaporate at 23°C to virtual dryness as the 1H-NMR signals and residual weight of sorbed liquid were monitored. The correlations, of 1H-NMR line-widths with the corresponding log of the number, αt of residual sorbed molecules per monomer unit show that sharp changes occur as αt passes through αG the composition that exists when all the liquid not sorbed (i.e., not present within the liquid-saturated particles), has been eliminated, and again as αt passes through αg the composition that exists when the particles attain the rigidity characteristic of the glassy state. Correlation of the corresponding T1 relaxation times with log αt show that sharp changes occur when αt becomes equal first to α′s and then to α′g the compositions that exist respectively when, firstly, all the sorbed liquid not immobilized by adsorption to the polymer chains within the particles has been eliminated, and then when the desorption of immobilized liquid from the chains causes the composition to begin to undergo transition from its rubbery state to its glassy state.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1992.080300622
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  • 2
    Electronic Resource
    Electronic Resource
    Conformational analysis of substituted dibenzo-14-crown-4 ethers in solution by 1D and 2D NMR (1993)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 16 (1993), S. 91-95 
    Details
    ISSN: 1573-1111
    Keywords: Dibenzo-14-crown-4 ; NMR ; conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The preferred conformations in solution for substituents onsym-dibenzo-14-crown-4 ethers are shown by NMR to depend on the atom, carbon or oxygen, linking the substituent to the crown ring.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00708765
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  • 3
    Electronic Resource
    Electronic Resource
    A ring-bracing approach to computer-assisted ligand design (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 233-240 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Rigid inhibitors suffer a smaller loss of conformational entropy when they bind to a macromolecular receptor than their acyclic counterparts. They can also be useful for elucidating pharmacophores due to their reduced conformational space and may be more amenable to synthesis. Computational approaches to rational drug design should therefore take these factors into consideration when suggesting possible compounds. We describe how an acyclic chain which links two parts of a receptor site can be ‘braced’ using ring templates. The acyclic chains may be produced from a number of sources, including lattices or the structures of known inhibitors. The resulting structures contain a rich variety of isolated and fused ring systems, which provide many useful molecular skeletons for subsequent inhibitor design. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150213
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  • 4
    Electronic Resource
    Electronic Resource
    1H and 13C NMR of substituted dibenzo-14-crown-4 ethers (1994)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 32 (1994), S. 375-378 
    Details
    ISSN: 0749-1581
    Keywords: NMR ; 1H NMR ; 13C NMR ; Crown ethers ; Dibenzo-14-crown-4 ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Dibenzo-14-crown-4 and eight substituted dibenzo-14-crown-4-ethers were studied by 1D and 2D 1H and 13C NMR and their chemical shifts are reported.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260320614
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  • 5
    Electronic Resource
    Electronic Resource
    Determination of molecular topology and atomic hybridization states from heavy atom coordinates (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 891-898 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A method is presented for the derivation of hybridization states and connectivity within molecules from the atomic numbers and coordinates of heavy atoms. The algorithm utilizes bond length data from studies of the Cambridge Structural Database (Allen et al., J. Chem. Soc. Perkin Trans. II, S1, (1987)). The program, IDATM, is useful for processing input to hydrogen-adding routines and molecular mechanics programs, as it minimizes the amount of manual preprocessing required. IDATM has been tested on a range of crystallographically determined structures, including poorly determined structures, with a successful assignment of hybridization for over 99% of the atoms in the set.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120716
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