NMR and theoretical studies of boron-modified mordenite

被引：18

作者：

Chen, L ^{[1
]}

Zhang, MJ ^{[1
]}

Yue, Y ^{[1
]}

Ye, CH ^{[1
]}

Deng, F ^{[1
]}

机构：

[1] Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2004年 / 76卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

mordenite; boron; isomorphous substitution; MAS NMR; ab initio;

D O I：

10.1016/j.micromeso.2004.08.007

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The state of boron in the boron-modified mordenite has been investigated by B-11 NMR and quantum chemical calculation. Two different kinds of boron species in tetrahedral coordination are clearly observed in the two-dimensional (2D) B-11 triple-quantum (3Q) magic-angle spinning nuclear magnetic resonance (MAS NMR) spectra. The signal at -3.1 ppm is due to the normal four-coordinated framework boron species, while that at 0.3ppm is attributed to a new kind of four-coordinated framework boron species. The association of the new tetrahedral BO4 unit with the framework of mordenite is confirmed using B-11 {Si-29} rotational echo double resonance (REDOR) experiment, and its detailed structure is determined by ab initio calculation, which suggests that the new tetrahedral BO4 is connected to two hydroxyl groups, in the form Of (OSi)(2)B(OH)(2). The calculated isotropic B chemical shifts of the two tetrahedral boron species are in good agreement with the experimental values. (C) 2004 Elsevier Inc. All rights reserved.

引用

页码：151 / 156

页数：6

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