Synthesis, structure elucidation and computational analysis of a novel organic crystal: 2-bromo-3-(p-bromobenzenesulfonyl)-5,5-dimethyl -cyclohexanone

IF 3.8 Q2 CHEMISTRY, PHYSICAL
A.S. Jeevan Chakravarthy , N.R. Sreenatha
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引用次数: 0

Abstract

The synthesized compound, 2-bromo-3-(p-bromobenzenesulfonyl)-5,5-dimethylcyclohexanone (3) was characterized through NMR spectroscopy and single-crystal X-ray diffraction analysis. The X-ray studies reveals that compound (3) is crystallized in a monoclinic lattice system with the space group:P21/c. The structure of molecule as whole adopts a non-planar geometry with puckering environment. The hydrogen bonding interactions of the type CH…O were observed in the crystal packing of title compound (3). These interactions were recognized through computational approach by generating three-dimensional Hirshfeld surfaces with various properties and they are quantified by two-dimensional graphical tool viz. fingerprint analysis. Additionally, the stability and integrity of the crystal packing were assessed by calculating three-dimensional interaction energies using the HF/3-21G energy density model.

Abstract Image

新型有机晶体2-溴-3-(对溴苯磺酰)-5,5-二甲基环己酮的合成、结构解析和计算分析
合成的化合物2-溴-3-(对溴苯磺酰)-5,5-二甲基环己酮(3)通过核磁共振波谱和单晶x射线衍射分析进行了表征。x射线研究表明化合物(3)在单斜晶格体系中结晶,其空间群为P21/c。分子整体结构采用非平面几何结构,具有起皱环境。在标题化合物的晶体填充物中观察到CH…O型氢键相互作用(3)。这些相互作用通过计算方法识别,生成具有不同性质的三维赫希菲尔德曲面,并通过二维图形工具即指纹分析对其进行量化。此外,利用HF/3-21G能量密度模型计算三维相互作用能,评估了晶体填料的稳定性和完整性。
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来源期刊
Chemical Physics Impact
Chemical Physics Impact Materials Science-Materials Science (miscellaneous)
CiteScore
2.60
自引率
0.00%
发文量
65
审稿时长
46 days
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