Issue 69, 2016

The role of solvent polarity in the electronic properties, stability and reactivity trend of a tryptophane/Pd doped SWCNT novel nanobiosensor from polar protic to non-polar solvents

Abstract

Carbon nanotubes and amino acids have a high potential to offer specific advantages as the transducer and the recognition elements of biosensors. Their compatible size with biological structures makes them suitable as implantable sensors. In this work solvent effects on the electronic structure properties of a tryptophan hybrid with Pd doped single walled carbon nanotubes as a new novel biosensor were investigated. As the chemical reaction of a nanobiosensor is affected by the nature of the solvents, 5 different solvents, water, DMSO, ethanol, acetone and carbon tetrachloride are employed to study the role of the solvent polarity on the molecular stability, the optimized geometry and charge distribution of Try/Pd-SWCNT nanobiosensor. To derive the optimized geometries, the density functional theory computations were performed at the B3LYP level with the 6-31G(d) basis set. In addition, the molecular orbital calculations such as natural bond orbitals (NBOs), HOMO–LUMO energy gap, mapped molecular electrostatic potential (MEP) surface and density of state (DOS) were also performed. The results show that the presence of a solvent lowers the HOMO and LUMO energy level and increases or decreases the HOMO–LUMO energy gap depending on the chemical system. Different nucleophile and electrophile sites were detected in the molecular electrostatic maps. The softer investigated biosensors were found in more polar media. The highest reorganization energies for the nanobiosensor resulted in water media. The Trp/Pd/SWCNT presents high stability with considerable values of charge transfer, stabilization energies and the energy bond gap in polar medium which confirm both in vitro and in vivo biosensing applications.

Graphical abstract: The role of solvent polarity in the electronic properties, stability and reactivity trend of a tryptophane/Pd doped SWCNT novel nanobiosensor from polar protic to non-polar solvents

Article information

Article type
Paper
Submitted
30 5 2016
Accepted
02 7 2016
First published
04 7 2016

RSC Adv., 2016,6, 64818-64825

The role of solvent polarity in the electronic properties, stability and reactivity trend of a tryptophane/Pd doped SWCNT novel nanobiosensor from polar protic to non-polar solvents

M. Yoosefian and N. Etminan, RSC Adv., 2016, 6, 64818 DOI: 10.1039/C6RA14006H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements