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Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization
Author(s) -
Fois Ettore,
Gamba Aldo,
Tabacchi Gloria
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700719
Subject(s) - bathochromic shift , titanium , electronic structure , chemistry , excitation , characterization (materials science) , adsorption , spectral line , density functional theory , inorganic chemistry , chemical physics , photochemistry , computational chemistry , materials science , nanotechnology , organic chemistry , physics , fluorescence , optics , quantum mechanics , astronomy
Well‐coordinated: Titanium acts as a Lewis acid relative to bases adsorbed in zeolites, attaining a coordination number of up to six. The red‐shift of the LMCT electronic transitions detected by UV/Vis studies on titanium zeolites upon hydration (pictured) is investigated using a DFT‐based computational approach which takes into account the full periodicity of the crystalline phase.