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Ti-MWW分子筛正弦孔道内骨架钛物种的结构和红外振动光谱的理论计算

李娜 ,  蒋艳娇 ,  乔溢铭 ,  周丹红

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引用本文: 李娜, 蒋艳娇, 乔溢铭, 周丹红. Ti-MWW分子筛正弦孔道内骨架钛物种的结构和红外振动光谱的理论计算[J]. 无机化学学报, 2015, (5): 901-907. doi: 10.11862/CJIC.2015.124 shu
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

Ti-MWW分子筛正弦孔道内骨架钛物种的结构和红外振动光谱的理论计算

  • 1.

    辽宁师范大学化学化工学院, 大连 116029

    • 通讯作者: 周丹红 dhzhou@lnnu.edu.cn
  • 基金项目:

    国家自然科学基金(No.21343010)资助项目。 (No.21343010)

摘要: 应用密度泛函理论计算,研究了Ti-MWW分子筛10元环正弦孔道内骨架钛物种的结构和振动光谱。计算采用基于36T簇模型的B3LYP/6-31G(d,p)方法,确定了[Ti(OSi)4]物种优先落位于T3位,在924~987cm-1区域内存在3个振动峰,都属于以Ti为正四面体中心分布的4个Ti-O-Si键的协同伸缩振动,其中958cm-1的振动强度较大,属于[Ti(OSi)4]的特征频率。T2和T8位上钛物种不出现该特征峰。Ti(Ⅳ)中心上吸附一个水分子形成五配位配合物,其特征振动频率没有变化。[Ti(OSi)4]物种进一步水解形成[Ti(OSi)3OH]物种,其Ti-O-Si的特征振动蓝移到969cm-1。此外,还考察了Ti-MWW分子筛中可能存在的骨架硼以及羟基巢的结构和振动光谱,计算频率与已有文献数据相符。

English

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  • 收稿日期:  2014-11-10
  • 网络出版日期:  2015-03-05
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