Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 112, Issue -, Pages 410-416Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.04.040
Keywords
Adenine; Copper metal; DFT calculation; Coordination property; FTIR and Raman spectroscopy
Categories
Funding
- University Grants Commission, India
- CSIR
- AvH Foundation, Germany
- DST
- CSIR, New Delhi
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The coordination properties of copper with adenine have been studied by the analyzing the changes in Fourier Transform Infra-red (FTIR) and Raman spectra of adenine and adenine-copper complex. The geometry of adenine and adenine copper complex were optimized and theoretical Infra-red and Raman spectra of the optimized structures were calculated using Density Functional Theory (DFT). During synthesis of adenine-copper complex specific procedure was adopted to attach the Cu atom with particular N-atom of adenine (N-9). The results of Raman and DFT confirmed the attachment. The Raman bands at 625, 330 and 230 cm(-1) of adenine-copper complex contain significant contribution of the vibrational motions of Cu metal coordinated to N-9 and Cl atoms. The DFT calculations give additional vibrational modes containing the Cu, N-9 and N-9* atoms, which are not observed in FTIR and Raman spectra. The Raman, IR and DFT study confirm that Cu metal has good binding affinity to the isolated adenine base. (c) 2013 Elsevier B.V. All rights reserved.
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