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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface
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DFT calculations of magnetic parameters for molybdenum complexes and hydroxymethyl intermediates trapped on silica surface

机译：二氧化硅表面捕获的钼配合物和羟甲基中间体的磁性参数的DFT计算

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摘要

Density functional theory (DFT) calculations of EPR parameters and their structure sensitivity for selected surface paramagnetic species involved in oxidative dehydrogenation of methanol over silica grafted molybdenum catalyst were investigated. Two surface complexes, Mo-4c/SiO2 and {O--Mo4c}/SiO2, as well as (CH2OH)-C-center dot radical trapped on the SiO2 matrix were taken as the examples. The spin-restricted zeroth order regular approximation (ZORA) implemented in the Amsterdam Density Functional suite was used to calculate the electronic g tensor for those species. The predicted values were in satisfactory agreement with experimental EPR results. Five different coordination modes of the (CH2OH)-C-center dot radical on the silica surface were considered and the isotropic C-13, O-17, and H-1 hyperfine coupling constants (HFCC) of the resultant surface complexes were calculated. Structure sensitivity of the HFCC values was discussed in terms of the angular deformations caused by hydrogen bonding with the silica surface. (c) 2005 Elsevier B.V. All rights reserved.
机译：研究了EPR参数的密度泛函理论（DFT）计算及其对参与硅胶接枝钼催化剂上甲醇氧化脱氢的选定表面顺磁性物质的结构敏感性。以Mo-4c / SiO2和{O--Mo4c} / SiO2这两种表面配合物以及SiO2基质上捕获的（CH2OH）-C-中心点自由基为例。在阿姆斯特丹密度函数套件中实现的自旋限制零阶正则逼近（ZORA）用于计算这些物种的电子g张量。预测值与EPR实验结果令人满意。考虑了二氧化硅表面上（CH2OH）-C-中心点自由基的五种不同配位模式，并计算了所得表面配合物的各向同性C-13，O-17和H-1超细偶合常数（HFCC）。 HFCC值的结构敏感性根据氢与二氧化硅表面键合引起的角度变形进行了讨论。 （c）2005 Elsevier B.V.保留所有权利。

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