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Electronic structure theory based study of proline interacting with gold nano clusters

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Abstract

Interaction between metal nanoparticles and biomolecules is important from the view point of developing and designing biosensors. Studies on proline tagged with gold nanoclusters are reported here using density functional theory (DFT) calculations for its structural, electronic and bonding properties. Geometries of the complexes are optimized using the PBE1PBE functional and mixed basis set, i. e., 6-311++G for the amino acid and SDD for the gold clusters. Equilibrium configurations are analyzed in terms of interaction energies, molecular orbitals and charge density. The complexes associated with cluster composed of an odd number of Au atoms show higher stability. Marked decrease in the HOMO-LUMO gaps is observed on complexation. Major components of interaction between the two moieties are: the anchoring N-Au and O-Au bond; and the non covalent interactions between Au and N-H or O-H bonds. The electron affinities and vertical ionization potentials for all complexes are calculated. They show an increased value of electron affinity and ionization potential on complexation. Natural bond orbital (NBO) analysis reveals a charge transfer between the donor (proline) and acceptor (gold cluster). The results indicate that the nature of interaction between the two moieties is partially covalent. Our results will be useful for further experimental studies and may be important for future applications.

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Acknowledgments

We thank the Department of Science and Technology, New Delhi, Government of India, for financial support. One of the authors (Sandhya Rai) acknowledges (Council of Scientific and Industrial Research Junior Research Fellowship) fellowship Via 20-12/2009(ii)EU-IV.

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  1. International Institute of Information Technology, Hyderabad, India

    Sandhya Rai & Harjinder Singh

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  1. Sandhya Rai
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Correspondence to Harjinder Singh.

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Rai, S., Singh, H. Electronic structure theory based study of proline interacting with gold nano clusters. J Mol Model 19, 4099–4109 (2013). https://doi.org/10.1007/s00894-012-1711-x

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