Theoretical Study on the Formation Mechanism of Amino Acid-Cu(II) Complexes on an Enantio-Sensing Device Interface

Masahiro Kunimoto, Yusuke Sadaoka, Takuya Nakanishi, Tetsuya Osaka, Takayuki Homma*


研究成果: Article査読

3 被引用数 (Scopus)


Theoretical analyses of l-alanine (l-Ala)- and l-homocysteine (l-Hcy)-Cu(II) complexes in basic, neutral, and acidic solutions were carried out using density functional theory to investigate the pH dependence of the formation mechanism of amino acid-Cu(II) complexes. The calculated complex formation energies indicate that the amino acid-Cu(II) complexes were expected to form in basic and neutral solutions but not in acidic solutions. The factors that determine the stability of these complexes are the coordination ability of each amino acid and the significance of intramolecular interactions among ligands within the complexes. As predicted from the molecular structure, in neutral solutions, the coordination ability of amino acid becomes lower than that in basic solutions because of the inert structure of the protonated amino group, -NH3+ however, the coordination ability originating from the -COO- group is estimated to be sufficient for stabilizing the entire complex system. Moreover, two H2O molecules coordinate with the central Cu2+ ion from the equatorial direction and interact with the coordinating amino acids, providing additional stability within the complex. In contrast, in acidic solutions, the complex does not have either sufficient coordination ability of amino acids or effective intramolecular interactions within the complex.

ジャーナルJournal of Physical Chemistry C
出版ステータスPublished - 2016 7月 28

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー一般
  • 物理化学および理論化学
  • 表面、皮膜および薄膜


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