Scanning the Potential Energy Surface of Furanosyl Oxocarbenium Ions: Models for Reactive Intermediates in Glycosylation Reactions

Jonathan S. Rhoad; Brett A. Cagg; Patrick W. Carver

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Scanning the Potential Energy Surface of Furanosyl Oxocarbenium Ions: Models for Reactive Intermediates in Glycosylation Reactions

机译：扫描呋喃糖基氧碳鎓离子的势能表面：糖基化反应中的反应中间体的模型

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A new scanning method with complementary graph to describe the ring potential energy surface of furanoses is introduced. Density functional theory at the B3LYP level of theory with the 6-311G(d,p) basis set is used to calculate the energy of the partially minimized structures. The method is used to determine the correlation between the preferred conformation of oxocarbenium ions that are model intermediates for a glycosylation reaction and recent experimental results. Key disagreements between the predicted geometry and the minima based on the scans described herein indicate that the preferred oxocarbenium ion conformation is not a consistent predictor of preferred stereochemistry of the products.

机译：介绍了一种用互补图描述呋喃糖酶环势能面的新扫描方法。在B3LYP理论级别上具有6-311G（d，p）基集的密度泛函理论用于计算部分最小化结构的能量。该方法用于确定作为糖基化反应的模型中间体的氧碳鎓离子的优选构象与最近的实验结果之间的相关性。基于本文所述的扫描，在预测的几何形状和最小值之间的关键分歧表明，优选的氧碳鎓离子构象不是产品的优选立体化学的一致预测因子。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第15期|共7页
作者
Jonathan S. Rhoad; Brett A. Cagg; Patrick W. Carver;
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正文语种 eng
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关键词
Scanning; Energy; Glycosylation;

机译：扫描;能量;糖基化;

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1. Scanning the Potential Energy Surface of Furanosyl Oxocarbenium Ions: Models for Reactive Intermediates in Glycosylation Reactions [J] . Jonathan S. Rhoad, Brett A. Cagg, Patrick W. Carver The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第15期

机译：扫描呋喃糖基氧碳鎓离子的势能表面：糖基化反应中的反应中间体的模型
2. Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether [J] . Sonnenberg JL, Schlegel HB Molecular physics . 2007,第19a22期

机译：反应性势能表面的经验价键模型。二。吡啶酮中的分子内质子转移和烯丙基乙烯基醚的克莱森反应
3. Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H+2 →OH++H and O(3P)+H+2 →OH+H+in ground state 12A' and first excited 12A' potential energy surfaces [J] . Juan Zhao, Ting Xu, Lu-Lu Zhang, 中国物理：英文版 . 2020,第002期

机译：同位素对反应性碰撞反应O（3P）+ H + 2→OH ++ H和O（3P）+ H + 2→OH + H +的基态12A'和首次激发12A的状态动态的影响势能面
4. Modeling of the Potential Energy Surface of Regrouping Reaction in Collinear Three-Atom Collision System Using Nonlinear Optimization [C] . A. S. Gevorkyan, A. V. Ghulyan, A.R. Barseghyan International Conference on Computational Science - ICCA 2003 Pt.2 Jun 2-4, 2003 Melbourne, Australia and St. Petersburg, Russia . 2003

机译：共线三原子碰撞系统中重组反应势能面的非线性优化建模
5. Intermediates, dynamics and potential energy surfaces of gas phase ion-molecule reactions. [D] . Wilbur, James Lawrence. 1993

机译：气相离子分子反应的中间体，动力学和势能表面。
6. HowDo Local Reactivity Descriptors Shape the PotentialEnergy Surface Associated with Chemical Reactions? The Valence BondDelocalization Perspective [O] . Thijs Stuyver, Frank De Proft, Paul Geerlings, -1

机译：怎么样本地反应性描述符会影响电势吗与化学反应相关的能量表面？价键离域化观点
7. How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective [O] . Thijs Stuyver, Frank De Proft, Paul Geerlings, 2020

机译：局部反应性描述符如何塑造与化学反应相关的潜在能量表面？价值债券临床视角

Scanning the Potential Energy Surface of Furanosyl Oxocarbenium Ions: Models for Reactive Intermediates in Glycosylation Reactions

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