Arginine interactions with anatase TiO2 (100) surface and the perturbation of Ti-49 NMR chemical shifts - a DFT investigation: relevance to Renu-Seeram bio solar cell

作者：Koch Rainer^*; Lipton Andrew S; Filipek Slawomir; Renugopalakrishnan Venkatesan

来源：Journal of Molecular Modeling, 2011, 17(6): 1467-1472.

DOI：10.1007/s00894-010-0853-y

• Amino acid binding
• DFT
• NMR simulation
• TiO2

Density functional theoretical calculations have been utilized to investigate the interaction of the amino acid arginine with the (100) surface of anatase and the reproduction of experimentally measured Ti-49 NMR chemical shifts of anatase. Significant binding of arginine through electrostatic interaction and hydrogen bonds of the arginine guanidinium protons to the TiO2 surface oxygen atoms is observed, allowing attachment of proteins to titania surfaces in the construction of bio-sensitized solar cells. GIAO-B3LYP/6-31G(d) NMR calculation of a three-layer model based on the experimental structure of this TiO2 modification gives an excellent reproduction of the experimental value (-927 ppm) within +/- 7 ppm, however, the change in relative chemical shifts, EFGs and CSA suggest that the effect of the electrostatic arginine binding might be too small for experimental detection.

• 出版日期2011-6
• 单位东北大学