Theoretical Semi-empirical Study of the Glycine Molecule Interaction with Fullerene C60

• Main Author: Mohanned J. Al-Anber
• Format: Article
• Language: English
• Published: Universidade Federal de Mato Grosso do Sul 2014-10-01
• Series: Orbital: The Electronic Journal of Chemistry
• Subjects: amino acid; binding energy; fullerene; semi-empirical calculation
• Online Access: http://orbital.ufms.br/index.php/Chemistry/article/view/491

Modeling of the quantum interaction properties of glycine radicals on the fullerene C₆₀ are investigated by MINDO/3 (Modified Intermediate Neglect of Differential Overlap version 3) calculations. It is found that the interaction potential of the C-centered glycine radical with the fullerene C₆₀ lead to a stable complexes when it reacts with the carbon atom (C¹-centered) and metastable conformations with N atoms. We have studied the effect of two rotations (θ and φ) characteristics of the fullerene C₆₀ on binding the amino acid. Our results suggest that the binding energy is lower as the glycine rotate increases, and as the carboxyl group rotate increases. Also the stability (binding energy) fluctuate decreases.