Ab initio study on fullerene C44 and its hydrogenates
نویسندگان
چکیده
منابع مشابه
Ab initio studies of fullerene effect on chemical properties of naphazoline drop
Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in water by density functional theory (DFT) methods. Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics. The present study on naphazoline drug and its fullerene connected form were carried out using computerized calculations of Gaussian program in b3lyp/6-31g le...
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A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an ...
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The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...
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ژورنال
عنوان ژورنال: Electronic Journal of Theoretical Chemistry
سال: 1997
ISSN: 1082-4928,1082-4928
DOI: 10.1002/ejtc.38