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Title: Detection of electronically equivalent tautomers of adenine base: DFT study

Graphical abstract: - Highlights: • DFT calculations have been performed on adenine and its rare tautomer Cu{sup 2+} complexes. • Interaction of A-Cu{sup 2+} and rA-Cu{sup 2+} complexes with AlN modified fullerene (C{sub 60}) have been studied briefly. • It is found that AlN modified C{sub 60} could be used as a nanoscale sensor to detect these two A-Cu{sup 2+} and rA-Cu{sup 2+} complexes. - Abstract: In the present study, quantum chemical calculations were carried out to investigate the electronic structures and stabilities of adenine and its rare tautomer along with their Cu{sup 2+} complexes. Density Functional Theory (B3LYP method) was used in all calculations. The two Cu{sup 2+} complexes of adenine have almost similar energies and electronic structures; hence, their chemical differentiation is very difficult. For this purpose, interactions of these complexes with AlN modified fullerene (C{sub 60}) have been studied. Theoretical investigations reveal that AlN-doped C{sub 60} may serve as a potentially viable nanoscale sensor for detection of the two Cu{sup 2+} complexes of adenine.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [3] ; ;  [1] ;  [2]
  1. Promising Centre for Sensors and Electronic Devices, Najran University, Najran (Saudi Arabia)
  2. (Saudi Arabia)
  3. Department of Physics, School of Basic Sciences and Research, Sharda University, Plot No. 32-34, Knowledge Park III, Greater Noida, N.C.R. 201306, U.P. (India)
Publication Date:
OSTI Identifier:
22348607
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 51; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; ADENINES; COPPER IONS; DENSITY FUNCTIONAL METHOD; DETECTION; DOPED MATERIALS; ELECTRONIC STRUCTURE; FULLERENES; INTERACTIONS; NANOSTRUCTURES; STABILITY; SURFACE PROPERTIES