Citation: LI Na, JIANG Yan-Jiao, QIAO Yi-Ming, ZHOU Dan-Hong. Theoretical Calculation on the Structure and Vibratioanl Spectra of Framework Titanium Located in Sinusoidal Channel of Ti-MWW[J]. Chinese Journal of Inorganic Chemistry, ;2015, (5): 901-907. doi: 10.11862/CJIC.2015.124 shu

Theoretical Calculation on the Structure and Vibratioanl Spectra of Framework Titanium Located in Sinusoidal Channel of Ti-MWW

1.
College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, Liaoning 116029, China

Corresponding author: ZHOU Dan-Hong,
Received Date: 10 November 2014
Available Online: 5 March 2015
Fund Project: 国家自然科学基金(No.21343010)资助项目。 (No.21343010)

Density functional theory was applied to study the structure and vibratioanl spectra of framework titanium located in the 10-membered ring channel of Ti-MWW. The calculations were carried out at B3LYP/6-31G(d,p) level of theory based on the 36Tcluster models, leading to the results that the [Ti(OSi)₄] species prefer to locate at the T3 site. The stretching vibrations correlated to [Ti(OSi)₄] occur between 924~987 cm^-1, including three vibrational modes as the collection of asymmetric stretching motions of four Ti-O-Si centred on tetrahedral Ti(Ⅳ) center, in which the strongest band at 958 cm^-1 is attributed to the Ti-specific vibrational frequency. The 960 cm^-1 band is absent from the Ti-species at the T2 and T8 sites. Adsorption of H₂O on Ti(OSi)₄ has no influence on the 960 cm^-1 band. The hydrolysis of [Ti(OSi)₄] resulted in [Ti(OSi)₃OH], showing the Ti-specific vibrational frequency shifted to 969 cm^-1. In addition, we also explored the structures and vibrational spetra of framework boron and hydroxyl nest. The calculated frequencies are in good agreement with the reported experimental values.
- density functional theory;vibrational spectroscopy;Ti-MWW;B-MWW;structure of framework Ti
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