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Binding Modes of Salicylic Acids to Titanium Oxide Molecular Surfaces
Author(s) -
Liu Caiyun,
Hu Junyi,
Liu Weiming,
Zhu Feng,
Wang Guo,
Tung ChenHo,
Wang Yifeng
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201904302
Subject(s) - oxide , titanium , molecular orbital , absorption (acoustics) , materials science , diffraction , titanium oxide , crystallography , inorganic chemistry , chemistry , molecule , organic chemistry , metallurgy , composite material , optics , physics
A set of titanium oxide clusters (TOCs) comprised of 4 to 16 Ti atoms are synthesized with substituted salicylates (SSAs). The interfacial coordination environment of these SSA/Ti oxide hybrids are surveyed and found to be limited to four binding modes, with the bridging chelate mode being the most common one. The SSA‐functionalized TOCs show strong visible light absorption properties. The contribution of the SSAs in the frontier orbitals of the TOCs are analyzed by using TD‐DFT calculations based on the molecular geometries determined by X‐ray diffraction. For TOCs of relatively high O/Ti ratio, the SSAs narrow the band gap of the TOCs by contributing solely to the HOMOs. Both binding modes and locations of the SSAs are important for the roles of SSAs in changing the HOMOs and thereby the absorption onsets.