Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models

Assary R.S.; Curtiss L.A.

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Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models

机译：Lewis酸活性位点模型与甘油醛异构化为二羟基丙酮相关的1,2-氢化物移位的理论研究

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The isomerization of glyceraldehyde to dihydroxy acetone catalyzed by the active site of Sn-beta zeolite is investigated using the B3LYP density functional and MP2 levels of theory. Structural studies were aimed to understanding the binding modes of glyceraldehyde with the active site, and the detailed free energy landscape was computed for the isomerization process. The rate-limiting step for the isomerization is the 1,2-hydride shift, which is enhanced by the active participation of the hydroxyl group in the hydrolyzed Sn-beta active site analogues to the one seen in the xylose isomerase. On the basis of the assessment of the activation barriers for isomerization by the Sn, Zr, Ti, and Si zeolite models, the activity of the catalysts are in the order of Sn > Zr > Ti > Si in aqueous dielectric media.

机译：使用B3LYP密度泛函和MP2水平理论研究了由Sn-β沸石的活性位点催化的甘油醛向二羟基丙酮的异构化。结构研究旨在了解甘油醛与活性位点的结合方式，并为异构化过程计算了详细的自由能态。异构化的限速步骤是1,2-氢化物转移，水解的Sn-β活性位点类似物中的羟基与木糖异构酶中的羟基类似物的活跃参与增强了1,2-氢化物的转移。根据Sn，Zr，Ti和Si沸石模型对异构化活化障碍的评估，催化剂在水性介电介质中的活性顺序为Sn> Zr> Ti> Si。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第31期|共7页
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Assary R.S.; Curtiss L.A.;
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1. Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models [J] . Assary R.S., Curtiss L.A. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第31期

机译：Lewis酸活性位点模型与甘油醛异构化为二羟基丙酮相关的1,2-氢化物移位的理论研究
2. Theoretical study of Al(Ⅲ)-catalyzed conversion of glyoxal to glycolic acid: dual activated 1,2-hydride shift mechanism by protonated A1(OH)_3 species [J] . Takashi Ohshima, Yoshihiro Yamamoto, Usaji Takaki, Chemical Communications . 2009,第19期

机译：Al（Ⅲ）催化乙二醛向乙醇酸转化的理论研究：质子化A1（OH）_3双重活化的1,2-氢化物转移机理
3. Lewis Acid Enhanced Ethene Dimerization and Alkene Isomerization-ESI-MS Identification of the Catalytically Active Pyridyldimethoxybenzimidazole Nickel(II) Hydride Species [J] . Escobar Manuel A., Trofymchuk Oleksandra S., Rodriguez Barbara E., ACS catalysis . 2015,第12期

机译：路易斯酸增强乙烯二聚和烯烃异构化-ESI-MS催化活性吡啶基二甲氧基苯并咪唑镍（II）氢化物的鉴定
4. Quantifying Lewis Acid Sites in Zeolites That Catalyze Glucose Isomerization [C] . James W. Harris, Michael J. Cordon, Juan C. Vega-Vila AIChE Annual Meeting . 2016

机译：量化催化葡萄糖异构化的沸石中的路易斯酸部位
5. Part 1: Study of the orientation and isomerization of probe groups in unstretched and stretched polyolefinic films via a selective film derivatization method. Part 2: 'Latent' trialkylphosphine and trialkylphosphine oxide organogelators activated by Bronsted and Lewis acids. [D] . Wang, Caihua. 2003

机译：第1部分：通过选择性膜衍生化方法研究未拉伸和拉伸聚烯烃膜中探针基团的取向和异构化。第2部分：由布朗斯台德和路易斯酸活化的“潜在”三烷基膦和三烷基膦氧化物有机胶凝剂。
6. Lewis acid-catalyzed redox-neutral amination of 2-(3-pyrroline-1-yl)benzaldehydes via intramolecular 15-hydride shift/isomerization reaction [O] . Chun-Huan Jiang, Xiantao Lei, Le Zhen, 2014

机译：路易斯酸通过分子内15-氢化物转移/异构化反应催化2-（3-吡咯啉-1-基）苯甲醛的氧化还原中性胺化反应
7. Lewis acid-catalyzed redox-neutral amination of 2-(3-pyrroline-1-yl)benzaldehydes via intramolecular [1,5]-hydride shift/isomerization reaction [O] . Chun-Huan Jiang, Xiantao Lei, Le Zhen, 2014

机译：路易斯酸催化氧化还原中性胺化2-（3-吡咯啉-1-基）苯甲醛通过分子内[1,5] - 氢化物转移/异构化反应
8. Theoretical Study of Torsion Potentials in 2,2'-Dihydroxybiphenyl and 2,2'Dihydroxy- 5,5'-Dimethylbiphenyl: Modeling Torsions in Multi-Phenolic Systems. [R] . Wagner-Brown, K. B., Ferris, K. 2002

机译：2,2'-二羟基联苯和2,2'-二羟基-5,5'-二甲基联苯扭转电位的理论研究：多酚体系扭转模型。

Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models

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