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Cover Picture: Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization (ChemPhysChem 4/2008)
Author(s) -
Fois Ettore,
Gamba Aldo,
Tabacchi Gloria
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200890012
Subject(s) - bathochromic shift , titanium , molecular orbital , chemistry , spectral line , atomic orbital , computational chemistry , chemical physics , crystallography , inorganic chemistry , materials science , photochemistry , molecule , physics , organic chemistry , electron , quantum mechanics , astronomy , fluorescence
The cover picture illustrates how water affects the UV/Vis spectra of titanium zeolites. Tetrahedral titanium sites show a characteristic band (blue), not present in all‐silica zeolites spectra (black), caused by a ligand‐to‐metal charge transfer process (LMCT) involving p‐orbitals of framework oxygens and the empty d‐orbitals localized on Ti (yellow arrow). The band is red‐shifted when, due to water adsorption, titanium becomes penta‐ (green) or hexa‐coordinated (red). In their article on page 538, Fois et al. highlight the microscopic details of the water‐induced bathochromism by simulating electronic spectra of Ti‐zeolites via a periodic DFT approach.