Polymorphism in cis-trans Muconic Acid Crystals and the Role of C-H center dot center dot center dot O Hydrogen Bonds

Zaczek Adam J.; Korter Timothy M.

首页> 外文期刊>Crystal growth & design >Polymorphism in cis-trans Muconic Acid Crystals and the Role of C-H center dot center dot center dot O Hydrogen Bonds

【24h】

Polymorphism in cis-trans Muconic Acid Crystals and the Role of C-H center dot center dot center dot O Hydrogen Bonds

机译：CIS-转杂岩酸晶体中的多态性及C-H中心点中心点中心点O氢键的作用

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Cis-trans isomerization of muconic acid is an important component of various chemical syntheses. Despite the existence of three geometric muconic acid isomers, little atomically precise information is actually known of their structures. In this work, the complete crystal structures of cis-cis, cis-trans, and trans trans muconic acid were determined via single-crystal X-ray diffraction and then further analyzed using terahertz vibrational spectroscopy and solid-state density functional theory. In addition to being the first reported crystal structure for cis trans muconic acid, two polymorphs of this species were discovered, with one exhibiting a two-dimensional hydrogen-bonding pattern stabilized through C-H center dot center dot center dot O interactions. Terahertz spectroscopy aided in polymorph characterization and also provided clear evidence of a hydrated crystalline species that grows only from one of the cis-trans muconic acid polymorphs. Ab initio simulations showed that while the typical end-to-end hydrogen-bonding motif found in dicarboxylic acid crystals dominates at room temperature for cis-trans muconic acid, the two-dimensional hydrogen-bonding network with C-H center dot center dot center dot O hydrogen bonding is energetically favored at very low temperatures.

机译：粘液酸的顺式 - 反式异构化是各种化学合成的重要组成部分。尽管存在三个几何粘液异构体，但实际上已知其结构的小原子精确信息。在这项工作中，通过单晶X射线衍射测定CIS-CIS，CIS-Trans和反式反式粘液酸的完全晶体结构，然后使用太赫兹振动光谱和固态密度函数理论进行进一步分析。除了作为顺式反式粘液酸的第一个报告的晶体结构之外，还发现了该物种的两种多晶型物，其中一个呈现通过C-H中心点中心点中心点O相互作用稳定的二维氢键合图案。 Terahertz光谱辅助多晶型特征，并且还提供了仅由CIS-Trans粘液酸多晶型物中的一种生长的水合结晶物质的清晰证据。 AB Initio模拟表明，虽然在二羧酸晶体中发现的典型端到端氢键基序列，其在室温下为顺式 - 反式粘液酸，二维氢键网络与CH中心点中心点中心点O.氢键在非常低的温度下能够充满活力。

著录项

来源
《Crystal growth & design》 |2017年第8期|共9页
作者
Zaczek Adam J.; Korter Timothy M.;
展开▼
作者单位

Syracuse Univ Dept Chem 1-014 Ctr Sci &

Technol Syracuse NY 13244 USA;

Syracuse Univ Dept Chem 1-014 Ctr Sci &

Technol Syracuse NY 13244 USA;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词

相似文献

外文文献
中文文献
专利

1. Polymorphism in cis-trans Muconic Acid Crystals and the Role of C-H center dot center dot center dot O Hydrogen Bonds [J] . Zaczek Adam J., Korter Timothy M. Crystal growth & design . 2017,第8期

机译：CIS-转杂岩酸晶体中的多态性及C-H中心点中心点中心点O氢键的作用
2. Crystal engineering via negatively charged O-H center dot center dot center dot O- and charge-assisted C-H delta+center dot center dot center dot O delta- hydrogen bonds from the reaction of [Co(eta(5)-C5H5)(2)][OH] with polycarboxylic acids [J] . Braga D., Tagliavini E., Grepioni F., Journal of the Chemical Society, Dalton Transactions. Inorganic Chemistry . 1998,第12期

机译：通过[Co（eta（5）-C5H5）（2）反应生成的带负电荷的OH中心点中心点中心点O-和带电荷的CHδ+中心点中心点中心点Oδ-氢键进行晶体工程。 [OH]与多元羧酸
3. Cooperative Strong Charge-Assisted N-H center dot center dot center dot O Hydrogen Bonding and Weaker Nonconventional C-H center dot center dot center dot N Hydrogen Bonding in the Formation of Extended Hydrogen-Bonded Networks with 2,3,5,6-Tetrafluorobenzoic Acid [J] . Bosch Eric, Bowling Nathan P. Crystal growth & design . 2020,第3期

机译：合作强电荷辅助N-H中心点中心点中心点O氢键和较弱的非转化C-H中心点中心点中心点N氢键在形成延伸的氢键网络中，具有2,3,5,6-四氟苯甲酸
4. Comparative investigation of quantum-dot-like localization centers in InGaN quantum well and quantum dot structures [C] . K. Sebald, H. Lohmeyer, J. Gutowski, Symposium on GaN, AIN, InN and Related Materials . 2006

机译：IngaN量子阱和量子点结构中量子点状定位中心的比较研究
5. Mechanisms of electron transfer and hydrogen activation in selected triruthenium clusters with multiple bridging ligands. Part I. The attenuation of radical reactivity in triruthenium trihydrido(alkylidyne) clusters. Electrochemistry and kinetics of decomposition of the 47-electron cluster radical, via a disproportionation path. Part II. The activation of molecular hydrogen at transition metal centers via kinetics and mechanism of reversible oxidative addition of hydrogen across the metal-metal bond of (mu-hydrogen)(2)Ruthenium(3)(Carbon monoxide)(8)(mu-phosphorus(t-BU)(2))(2). [D] . Bierdeman, David John. 2000

机译：具有多个桥联配体的选定三钌簇中电子转移和氢活化的机理。第一部分。三氢三钌（亚烷基）簇中自由基反应性的减弱。通过歧化路径分解47电子簇自由基的电化学和动力学。第二部分通过（mu-hydrogen）（2）钌（3）（一氧化碳）（8）（mu-phosphorus（）的金属-金属键上氢的可逆氧化加成反应的动力学和机理激活过渡金属中心的分子氢t-BU）（2））（2）。
6. Low rate of non-compliance to antituberculous therapy under the banner of directly observed treatment short course (DOTS) strategy and well organized retrieval system: a call for implementation of this strategy at all DOTS centers in Saudi Arabia [O] . Liaqat Ali Chaudhry, Jaffar Al-Tawfiq, Ebtesam Ba-Essa, 2015

机译：在直接观察到的短期治疗（DOTS）策略和组织良好的检索系统的旗帜下抗结核治疗的不合规率低：呼吁在沙特阿拉伯的所有DOTS中心实施该策略
7. 4-(4-Fluorophenyl)-3-methyl-1-phenylindeno-[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-one: sheets built from C-H center dot center dot center dot N, C-H center dot center dot center dot O and C-H center dot center dot center dot pi(arene) hydrogen bonds [O] . Cobo, Debora, Quiroga, Jairo, Cobo, Justo, 2006

机译：4-（4-氟苯基）-3-甲基-1-苯基茚并-[1,2-b]吡唑并[4,3-e]吡啶-5（1H）-one：由CH中心点中心点中心点构成的薄片N，CH中心点中心点中心点O和CH中心点中心点中心点pi（芳烃）氢键

Polymorphism in cis-trans Muconic Acid Crystals and the Role of C-H center dot center dot center dot O Hydrogen Bonds

摘要

著录项

相似文献

相关主题

期刊订阅