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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical studies of inclusion complexes of α- and β-cyclodextrin with benzoic acid and phenol (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 1135-1152 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A series of semiempirical molecular orbital calculations using the AM1 method were performed on the inclusion complexes of α- and β-cyclodextrin with benzoic acid and phenol in the “head-first” and “tail-first” positions. The AM1 results show that α-cyclodextrin complexes with both guest compounds in the “head first” position are more stable than in the “tail-first” position, while the β-cyclodextrin complex with phenol in the “tail-first” position is more stable, but with benzoic acid, the “head-first” position is more stable. The driving forces for complex formation were investigated based on different intramolecular and intermolecular interactions. In addition, 1SCF AM1 calculations were performed on the β-cyclodextrin complexes with benzoic acid in the “tail-first” and “head-first” positions with the benzoic acid moved stepwise along the Z-axis of the β-cyclodextrin principal axis coordinate system.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 1135-1152, 1997
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical studies of inclusion complexes of β-cyclodextrin with methylated benzoic acids (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 64 (1997), S. 711-719 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: AM1 semiempirical molecular orbital calculations have been performed on the inclusion complexes of β-cyclodextrin (β-CD) with methylated benzoic acids in two orientations, the “head-first” and “tail-first” positions. In the former, the CO2H group points toward the primary hydroxyls of the CD. In the latter, it points away from them. Out of 30 possible inclusion complexes, AM1 results predict only three clearly stable inclusion complexes. These are β-CD with 4-methyl benzoic acid in the head-first position, β-CD with 2,4-dimethyl benzoic acid in the head-first position, and β-CD with 3,5-dimethyl benzoic acid in the tail-first position. The orientations of the stable inclusion complexes correlate with the total number of intramolecular hydrogen bonds and intermolecular hydrogen bonds. The stability of a complex also correlates with the closeness of the host and guest geometries in the complex to their isolated molecule geometries.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 711-719, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of the stereoisomers of tetrahydrocannabinols (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 127-135 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical AM1 semiempirical study of the major active components of marijuana and their stereoisomers is presented. It was found that the calculated partition coefficients, dipole moments, heats of formation, volume, surface area, ovality, and conformation of the pyran ring cannot explain the activity differences between the stereoisomers. The major factor is the orientation of the carbocyclic ring and its C1 substituent with respect to the phenyl group hydroxyl oxygen. Our study has revealed and supports the involvement of previously described steric features of cannabinoids in determining their biological potency. Based on these conclusions, we predicted the relative activities for the (+)-cis-δ1-THC, (-)-cis-δ1-THC, (+)-cis-δ6-THC, and (-)-cis-δ6-THC stereoisomers, which have not been synthesized. © 1997 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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