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Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study

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Abstract

The intermolecular interactions between Aun (n = 3–4) clusters and selected amino acids cysteine and glycine have been investigated by means of density functional theory (DFT). Present calculations show that the complexes possessing Au-NH2 anchoring bond are found to be energetically favored. The results of NBO and frontier molecular orbitals analysis indicate that for the complex with anchoring bonds, lone pair electrons of sulfur, oxygen, and nitrogen atoms are transferred to the antibonding orbitals of gold, while for the complex with the nonconventional hydrogen bonds (Au···H–O), the lone pair electrons of gold are transferred to the antibonding orbitals of O-H bonds during the interaction. Furthermore, the interaction energy calculations show that the complexes with Au-NH2 anchoring bond have relatively high intermolecular interaction energy, which is consistent with previous computational studies.

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Acknowledgments

The author acknowledges financial support from the National Science Foundation of China (21073164, 20673098), the Natural Science Foundation of Zhejiang Province (Y4100620), and the Research Foundation of Education Bureau of Zhejiang Province (Y200906517). We thank the State Key Laboratory of Physical Chemistry of Solid Surfaces (Xiamen University) for providing computational resources.

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Authors and Affiliations

  1. Department of Applied Chemistry, Zhejiang Gongshang Universty, Hangzhou, 310035, China

    Hu-Jun Xie

  2. Department of Chemistry, Zhejiang University, Hangzhou, 310027, China

    Qun-Fang Lei & Wen-Jun Fang

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  1. Hu-Jun Xie
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  2. Qun-Fang Lei
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  3. Wen-Jun Fang
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Correspondence to Hu-Jun Xie.

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Xie, HJ., Lei, QF. & Fang, WJ. Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study. J Mol Model 18, 645–652 (2012). https://doi.org/10.1007/s00894-011-1112-6

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  • DOI: https://doi.org/10.1007/s00894-011-1112-6

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