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  • 1990-1994  (3)
  • Computational Chemistry and Molecular Modeling  (3)
  • Conformations
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  • 1
    Electronic Resource
    Electronic Resource
    Computational studies of the structures and properties of potential antimalarial compounds based on the 1,2,4-trioxane ring structure. I. Artemisinin-like molecules (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 117-131 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Artemisinin and related molecules are potential antimalarials that contain the 1,2,4-trioxane ring system. Several new derivatives have been synthesized and tested in Geneva, and this article presents the results of a systematic study of the structure of these molecules, both by the semiempirical PM3 method and using ab initio SCF methods. The results highlight the feasibility of full optimizations with 3-21G and 6-31G* basis sets for these large molecules. Molecular electrostatic potential (MEP) maps are evaluated and used in an attempt to identify the key features of the molecules that are necessary for their activity. There is good agreement between the PM3 and ab initio maps as to the qualitative predictions. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520710
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical studies of some new Anti-Malarial drugs (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 231-245 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Qinghaosu (Artemisinin), is a sequiterpene lactone containing a peroxide group, which has been used from ancient times as an anti-malarial agent in Chinese medicine [1]. Unlike chloroquine and related compounds used as anti-malarial agents, resistant strains of malaria have not developed so far to qinghaosu. In this article; we present the results of a theoretical study of the structure of this and related molecules, using both semi-empirical and ab-initio quantum chemical methods, and an investigation of the known structure/activity (S/A) relationships of Qinghaosu and related molecules as anti-malarials using Molecular Electrostatic Potential (MEP) maps. The unusual 1,2,4-trioxane ring system, and other ring systems containing the peroxide linkage occurring in qinghaosu have also been studied in some detail. We speculate that the reactivity of this system in this context is related to a rather dramatic region of negative potential that surrounds the molecule and that includes the —O—O— linkage as well as the ring oxygen atom.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400723
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ab Initio investigation of the structures and stabilities of CH2N2, CHFN2, and CF2N2 isomers: Important consequences of MP2 optimizations (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1066-1078 
    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: Ab initio calculations of the potential energy surfaces of CH2N2, CHFN2, and CF2N2 at MP4SDTQ/6-31G*//MP2(full)/6-31G* reveal several surprising features. While diazomethane is more stable than diazirine, only the three-membered ring forms of the fluorine-substituted isomers are known experimentally. We find fluorodiazomethane and difluorodiazomethane not to be viable species: They have no barriers toward exothermic dissociation into N2 and CHF or CF2, respectively. In contrast, the three-membered ring isomers, fluorodiazirine and difluorodiazirine, have high barriers toward dissociation despite being high in energy. Diazomethane bends easily; a nonplanar Cs minimum is found at MP2(full)/6-31G* but C2v symmetry is preferred at QCISD/6-31G*. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130905
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    Paper (German National Licenses)
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