Quantum Chemistry Studies on Reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid Drug Linked to to C60
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemic...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2016-06-01
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| Series: | International Journal of New Chemistry |
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| Online Access: | http://www.ijnc.ir/article_34982.html |
| Summary: | In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed. |
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| ISSN: | 2645-7237 2383-188X |