Quantum Study of Amino Acid Bind to Carbon Nanotube in View of Magnetic Properties

Abstract

Investigation framework fast quantum conductance of the interaction between carbon nanotubes (CNTs) and biomolecules within a binding approximation is essential to the CNT-based nanotechnology and biotechnology. Nanotubes have also been successfully coated with proteins, nanocrystals, and metalloporphyrin through hydrogen bonding, and these coated tubes have great potentials in the areas of chemical sensors. In this study, the Quantum Mechanics (QM) is used for investigated the basis set effects on amino acids stability and their interaction with single-walled carbon nanotubes (SWCNTs). The geometry of the ALA and ARG have been identified through the HF level of theory using 6-31++G**, 6-31+G**, 6-31G** and 6-31G* basis sets. The HF method for ALA and ARG molecule has been obtained to study structural stability, total energy, and chemical shift nucleus magnetic resonance. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations. According to the GIAO method, NMR parameters have been evaluated. The contact angle between SWCNT and amino acids was changed. In this work, a comparison of the effects of contact angle on the electronic structure of amino acids has been carried out. The Gaussian quantum chemical package is used for all calculations.