5,6-Di-hydro-1,4-dithiine-2,3-di-carb-oxy-lic无化物是什么意思 5,6-Di-hydro-1,4-dithiine-2,3-di-carb-oxy-lic无化物是什么意思
Olivia Bullock1, Sarah Rice1, Marcus R Bond1
1Department of Chemistry and Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA.
IUCrData
|September 11, 2023
概括
确定了2,3-dihydro-1,4-dithiino[2,3-c]furan-5,7-dione的晶体结构,并发现与密度函数理论 (DFT) 的计算一致. 分子包装是由双极-双极相互作用驱动的,与相关化合物不同.
科学领域:
- 晶体学 晶体学是指结晶学.
- 有机化学 有机化学
- 计算化学的计算化学
背景情况:
- 这项研究研究了2,3-二-1,4-二二[2,3-c]-5,7-二的结构和包装特性.
- 与胺胺,烯和氧类似物进行比较,为其独特的结构特征提供了背景.
研究的目的:
- 通过实验方法确定标题化合物的精确分子几何结构.
- 将观察到的结构与理论计算和相关化合物进行比较.
- 为了阐明控制晶体包装的分子间相互作用.
主要方法:
- 使用单晶X射线衍射来确定固态结构.
- 密度函数理论 (DFT) 计算用于比较结构分析.
主要成果:
- 观察到的分子几何学与DFT计算的值和结构模拟的值密切匹配.
- 关键的结构特征包括特定的S-C-C-S扭转角度和对sp2和sp3混合碳原子的差异性S-C键长度.
- 晶体包装的特点是由头到尾的分子排列,由优化的二极管-二极管相互作用驱动,缺乏在类似物中看到的有针对性的分子间相互作用.
结论:
- 这项研究提供了对2,3-二-1,4-二二[2,3-c]-5,7-二的详细结构特征.
- 这些发现突显了双极-双极相互作用的作用,在这种化合物包装中缺少有针对性的分子间力量的情况下.
- 实验数据和计算数据之间的一致性验证了用于结构分析的方法.
相关概念视频
Preparation of Acid Anhydrides
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One of the methods for preparing symmetrical or unsymmetrical acid anhydrides involves the treatment of acid chlorides with the sodium salt of carboxylic acids. The reaction proceeds via a nucleophilic acyl substitution.
The carboxylate ion acts as a nucleophile that attacks the carbonyl carbon of the acid chloride to form a tetrahedral intermediate. Subsequently, the re-formation of the carbonyl group with the loss of the chloride ion as a leaving group leads to the formation of an acid...
The carboxylate ion acts as a nucleophile that attacks the carbonyl carbon of the acid chloride to form a tetrahedral intermediate. Subsequently, the re-formation of the carbonyl group with the loss of the chloride ion as a leaving group leads to the formation of an acid...
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Nomenclature of Carboxylic Acid Derivatives: Acid Halides, Esters, and Acid Anhydrides
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Naming Acid Halides
The IUPAC and common names of acid halides are derived from the corresponding carboxylic acids, by changing “ic acid” to “yl halide.” For example, as shown below, the IUPAC name ethanoyl chloride is derived from ethanoic acid, and the common name, acetyl chloride, is obtained from acetic acid.
The IUPAC and common names of acid halides are derived from the corresponding carboxylic acids, by changing “ic acid” to “yl halide.” For example, as shown below, the IUPAC name ethanoyl chloride is derived from ethanoic acid, and the common name, acetyl chloride, is obtained from acetic acid.
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[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction
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The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
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Preparation and Reactions of Thiols
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Thiols are prepared using the hydrosulfide anion as a nucleophile in a nucleophilic substitution reaction with alkyl halides. For instance, bromobutane reacts with sodium hydrosulfide to give butanethiol.
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Reactions of Acid Anhydrides
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The reactions of acid anhydrides are analogous to the reactions of acid chlorides and proceed via a nucleophilic acyl substitution. They only differ in the identity of the leaving group. During an acid chloride reaction, the leaving group is a chloride ion, and the by-product is hydrochloric acid. However, in an acid anhydride reaction, the leaving group is a carboxylate ion, and the by-product is a carboxylic acid.
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Intramolecular Claisen Condensation of Dicarboxylic Esters: Dieckmann Cyclization
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Dieckmann cyclization is an intramolecular Claisen condensation of diesters. The reaction occurs in the presence of a base and generates a cyclic β-ketoester as the final product. Commonly, 1, 6 and 1, 7-diesters are preferred substrates for the reaction since the generated five, and six-membered cyclic β-keto esters are particularly more stable.
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