title: Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts--a DFT investigation: relevance to Renu-Seeram bio solar cell.
abstract: 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 (49)Ti NMR chemical shifts of anatase. Significant binding of arginine through electrostatic interaction and hydrogen bonds of the arginine guanidinium protons to the TiO(2) 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 TiO(2) 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.
authors.affiliation: Institute for Pure and Applied Chemistry and Center of Interface Science, University of Oldenburg, Oldenburg, Germany. rainer.koch@uni-oldenburg.de
authors.forename: Rainer
authors.initials: R
authors.lastname: Koch
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Lipton
authors.forename: Slawomir
authors.initials: S
authors.lastname: Filipek
authors.forename: Venkatesan
authors.initials: V
authors.lastname: Renugopalakrishnan
mesh_terms: D001120:Arginine / Q000737:chemistry*; D001436:Bacteriorhodopsins / Q000737:chemistry; D001674:Bioelectric Energy Sources; D003198:Computer Simulation; D004563:Electrochemistry; D006860:Hydrogen Bonding; D007554:Isotopes / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D012993:Solar Energy; D014025:Titanium / Q000737:chemistry*
chemical_list: D007554:Isotopes; C009495:titanium dioxide; D001436:Bacteriorhodopsins; D001120:Arginine; D014025:Titanium