Study of Interaction of Pyrrole 2-carboxylic Acid Molecule with Pristine and Palladium Functionalized Boron Nitride Nano Cage: Based on the Quantum Approach

Document Type : Research Paper

Authors

1 Associate Professor, Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, Iran.

2 Master of Scince(MSc), Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, Iran

Abstract

The aim of this project is to investigate the effects of 2-Pyrrole carboxylic acid molecule adsorption on the surface of pristine and Pd functionalized boron nitride nanocage (B12N12). All selected structures are optimized within the framework of DFT using B3LYP/Lanl2DZ. From optimized structures, the geometrical parameters (bond length, bond angle), HOMO and LUMO orbitals, infrared spectrum (IR), chemical shielding isotropic parameters (CSI), natural bonding orbital (NBO), quantum parameters, atom in molecule parameters (AIM) and molecular electrostatic potential (MEP) maps are calculated. The results indicate that in the functionalized B12N12 nanocage, the gap energy and global hardness of system decrease significantly from original state and so the conductivity and reactivity of BN nanocage increase.  The adsorption energy and enthalpy values of all adsorption models are negative and are exothermic and favorable in thermodynamic approach. The NBO, MEP and CSI parameters reveal that the electron charge transfer occurs from adsorbent toward nanocage, and this property is notable for electrophilic and nucleophilic attack in biological systems. The computational results demonstrate that the pristine and Pd functionalized BN nanocage can be used as a suitable candidate for fabricating detector and absorber for 2-Pyrrole carboxylic acid.

Keywords

References

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History

  • Receive Date: 13 October 2018
  • Revise Date: 08 March 2020
  • Accept Date: 21 April 2020

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