Binding to gold nanoclusters alters the hydrogen bonding interactions and electronic properties of canonical and size-expanded DNA base pairs

DNA molecules tagged to metal nanoparticles, especially gold nanoparticles (AuNPs), have been shown to have potential applications in the design and fabrication of novel electronic nano-devices, but the binding mechanism between gold nanoparticles and DNA bases and its implications are not completel...

Full description

Saved in:
Bibliographic Details
Published in:RSC advances 2015-01, Vol.5 (61), p.49408-49419
Main Authors: Rai, Sandhya, Singh, Harjinder, Priyakumar, UDeva
Format: Article
Language:English
Subjects:
Binding
Charge distribution
Clusters
Complexation
Deoxyribonucleic acid
Electronics
Gold
Nanoparticles
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:DNA molecules tagged to metal nanoparticles, especially gold nanoparticles (AuNPs), have been shown to have potential applications in the design and fabrication of novel electronic nano-devices, but the binding mechanism between gold nanoparticles and DNA bases and its implications are not completely understood. In this work, a comprehensive study to examine the effect of structural perturbations caused to DNA base pairs in terms of size expansion and adsorption on a gold cluster (Au sub(3)) has been carried out using density functional theory. The geometric and electronic features of these complexes provide evidence for the distortion of certain base pairs depending on the binding site of the cluster. This is further substantiated vianormal mode, natural bond orbital (NBO) and atoms in molecules (AIM) analyses. The natural population analysis (NPA) and NBO analysis indicate that complexation greatly affects the charge distribution on the base pairs due to charge transfer between the base pair and gold cluster. This charge redistribution may offer the possibility of higher order interactions. Upon complexation, a marked decrease in the HOMO-LUMO gap is observed, which is more profound in cases where size-expanded bases are involved due to the extended pi -conjugation of the fused benzene rings. This study demonstrates the possibility of combining structural modifications to DNA base pairs and subsequent binding to gold nanoparticles to modulate and achieve molecular systems with desired optoelectronic properties.
ISSN:2046-2069
2046-2069
DOI:10.1039/c5ra04668h