A density functional theory study on the effect of size on the ionization potential of different carbon fullerenes
Journal Title: Journal of Medicinal and Chemical Sciences - Year 2018, Vol 1, Issue 2
Abstract
Theoretical investigations were performed to study the structures and properties of different carbon nanoclusters. The computed properties were compared with those of the fullerene. The study systems included carbon fullerenes C20, C26, C28 and ionization potential of studied fullerenes are reported and compared to those of the fullerenes. It was found that the computed electronic properties are significantly influenced by the shape and size of different carbon nanoclusters.
Authors and Affiliations
Ali Mirzaie
Keywords
Related Articles
- EP ID EP491175
- DOI 10.26655/JMCHEMSCI.2018.9.3
- Views 146
- Downloads 0
Anomalous reactivity of benzopinacolone towards 4-phenylthiosemicarbazide, a nucleophile endowed with alpha-effect
In a medicinal chemistry-driven drug discovery program aimed at synthesizing new topically-acting trypanocidal chemotherapeutic agents to treat the African trypanosomiasis, our research group became interested in new che...
Microwave-assisted synthesis of phenanthro[9, 10-d]imidazole derivatives under solvent-free and one pot conditions
Phenanthro[9, 10-d]imidazole derivatives were synthesized with the combinations of phenanthroquinone and benzealdehyde derivatives in the presence of ammonium acetate. The microwave-assisted protocol was investigated und...
Medical implementation practice of supramolecular complex of megosin with MASGA
Drug creation based on synthesized azomethine derivatives of gossypol is of great interest with glycyrrhizic acid. Studies have shown that, in combination with glycyrrhizic acid, their solubility increases, these increas...
Solvent-Free Acylation of Alcohols, Phenols, Thiols and Amines
The hazardous and toxic nature of many solvents, in particular organic solvents that are extensively used in large scale for organic reactions have transformed a serious threat to the environment. Therefore, the design o...
Theoretical and Experimental Methods for Study of Binary mixtures viscosity at T=303.15
Molecular interactions in binary mixtures composed of a xylene and selected 1-butanol 1- pentanol, 1-hexanol, 1-heptanol and 1-octanol was investigated by measuring the viscosity at T= 303.15 K. From experimental data, v...