Structural analysis of intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d] imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study

首页> 外文期刊>Journal of Molecular Structure >Structural analysis of intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d] imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study

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Structural analysis of intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d] imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study

机译：分子内1,5型中心点中心点中心点O和S中心点中心点中心点O相互作用的结构分析，二乙基二氧基二乙基二乙基二甲基-1H苯并[D]咪唑-1,3（2h )-二羧酸盐：实验和理论研究

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Four compounds derived from 2-hydroxy and 2-mercaptobenzimidazole were synthesized and characterized by FT-IR spectroscopy, nuclear magnetic resonance and elemental analysis. Two of the resulting compounds diethyl 2-oxo-1H benzo[d]imidazole-1,3(2H)-dicarboxylate and diethyl 2-thioxo-1H benzo [d]imidazole-1,3(2H)-dicarboxylate were crystallized and analyzed by X-ray diffraction. The former presented intermolecular interactions of bidentate hydrogen-bonds and the formation of R-2(2)(10) rings via C-H center dot center dot center dot O=C, resulting in a stacking arrangement while the latter had a zig-zag arrangement due to the intermolecular aromatic interaction C-H center dot center dot center dot O=C. A computational conformational study was made to support and explain the resulting structures stabilities. Furthermore, a QTAIM analysis was performed to study the nature of the intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions. (C) 2020 Elsevier B.V. All rights reserved.

机译：通过FT-IR光谱，核磁共振和元素分析合成衍生自2-羟基和2-巯基苯咪唑的四种化合物。由此得到的化合物二乙基二乙基二乙基苯并[D]咪唑-1,3（2H） - 二羧酸甲酯和二乙基二甲基二苯并苯并[D]咪唑-1,3（2H） - 乳羧酸盐结晶并分析通过X射线衍射。前者呈现的二齿氢键的分子间相互作用和通过CH中心点中心点中心点O = C的R-2（2）（10）环的形成，导致堆叠装置，而后者具有Zig-Zag排列由于分子间芳香族相互作用CH中心点中心点中心点O = C.进行计算构象研究，支持并解释所得的结构稳定性。此外，进行了Qtai毒分析，研究了分子内1,5型中心点中心点中心点O和S中心点中心点中心点O相互作用的性质。（c）2020 Elsevier B.v.保留所有权利。

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《Journal of Molecular Structure》 |2020年第2020期|共11页
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中图分类分子结构;
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2-Mercapto and 2-hydroxy-benzimidazole; O center dot center dot center dot X (X=O S) interaction; QTAIM; Benzimidazole 2-oxo and 2-thioxo; Molecular orbitals;

机译：2-巯基和2-羟基苯并咪唑;O中心点中心点中心点x（x = o s）相互作用;qtaim;苯并咪唑2- oxo和2-thioxo;分子轨道;

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1. Structural analysis of intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d] imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study [J] . Journal of Molecular Structure . 2020,第期

机译：分子内1,5型中心点中心点中心点O和S中心点中心点中心点O相互作用的结构分析，二乙基二氧基二乙基二乙基二甲基-1H苯并[D]咪唑-1,3（2h )-二羧酸盐：实验和理论研究
2. Comparative study of geometric and QTAIM-based differences between X-H center dot center dot center dot Y intramolecular charge-inverted hydrogen bonds, M-1 center dot center dot center dot(H-X) agostic bonds and M-2 center dot center dot center dot(eta(2)-XH) sigma interactions (X = Si, Ge; Y = Al, Ga; M-1 = Ti, Co; M-2 = Mn, Fe, Cr) [J] . Jablonski Miroslaw Computational & theoretical chemistry . 2016,第Null期

机译：XH中心点中心点中心点Y分子内电荷反转的氢键，M-1中心点中心点中心点（HX）原子键和M-2中心点中心点中心点之间的几何和基于QTAIM的差异的比较研究eta（2）-XH）σ相互作用（X = Si，Ge; Y = Al，Ga; M-1 = Ti，Co; M-2 = Mn，Fe，Cr）
3. Structural and theoretical analysis of M-H center dot center dot center dot H-M and M-H center dot center dot center dot H-C intermolecular interactions [J] . Braga D., Grepioni F., Tedesco E., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第13期

机译：M-H中心点中心点中心点H-M和M-H中心点中心点中心点H-C分子间相互作用的结构和理论分析
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

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5. Self-assembled quantum dots: A theoretical study of the exciton in single and vertically coupled type-II quantum dots. [D] . Janssens, Karen. 2003

机译：自组装量子点：对单个和垂直耦合的II型量子点中激子的理论研究。
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

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7. High-resolution infrared spectroscopy of the charge-transfer complex [Ar-N-2](+center dot): A combined experimental/theoretical study [O] . Verbraak, H.E., van Stralen, J.N.P., Bouwman, J.G., 2005

机译：电荷转移复合物[Ar-N-2]（+中心点）的高分辨率红外光谱：组合的实验/理论研究

Structural analysis of intramolecular 1,5-type O center dot center dot center dot O and S center dot center dot center dot O interactions in diethyl 2-oxo and diethyl 2-thioxo-1H benzo[d] imidazole-1,3(2H)-dicarboxylate: Experimental and theoretical study

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