Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

• Main Authors: Kaya Mehmet Fatih, Alver Özgür, Parlak Cemal, Ramasami Ponnadurai
• Format: Article
• Language: English
• Published: De Gruyter 2019-08-01
• Series: Main Group Metal Chemistry
• Subjects: adsorption; fullerenes; amino acids; phenylalanine; dft
• Online Access: https://doi.org/10.1515/mgmc-2019-0015

Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.