硫胺替代西拉坦的高分子结构:量子化学DFT计算
Nina N Chipanina1, Sergey N Adamovich1, Arailym M Nalibayeva2
1A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, 664033 Irkutsk, Russia.
通过X射线衍射和计算方法确定了两个西拉化合物的超分子结构. 研究人员发现,N-Si键可以根据分子环境过渡到非共价N∙∙∙Si键.
科学领域:
- 超分子化学 超分子化学
- 有机化学 有机化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 西拉是有机化合物,具有独特的状结构.
- 了解西拉中结合和分子间相互作用对于它们的应用至关重要.
研究的目的:
- 阐明两种新型西拉衍生物的超分子结构和结合特性.
- 研究分子环境对-键性质的影响.
主要方法:
- 进行X射线衍射分析以确定晶体结构.
- 里埃变换红外光谱法 (FTIR) 光谱法.
- 密度函数理论 (DFT) 量子化学计算,包括分子静电电位 (MESP) 分析.
- 分子复合体的计算建模.
主要成果:
- 确定了N-[2-chloro-2-(silatranyl) ethyl]-4-nitro-benzenesulfonamide (4d) 和N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl) ethyl]benzene-sulfonamide (5a) 的晶体结构.这些晶体结构包括酸,酸,酸,酸,酸,酸,酸,酸,酸,酸,酸,酸和酸.
- 水晶格子具有循环二元,通过分子间键 (NH∙∙∙O-Si) 和CH∙∙∙∙O=S相互作用连接在一起.
- DFT计算揭示了从晶体/极地状态中的共价N-Si键向孤立单体和气相二元体中的非共价N∙∙∙Si键的过渡.
- 分子间相互作用显著影响N-Si和N-Si键的强度,这是H2O和DMSO的复杂化研究所证明的.
结论:
- 这项研究确定了新型西拉化合物的超分子结构和结合.
- 该研究强调了N-Si键的动态性质,它可以根据环境因素在共价性和非共价性之间转变.
- 这些发现有助于更深入地了解西拉化学和分子间力量.
更多相关视频
09:37Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
Published on: October 18, 2019
10:42Preparation of N-2-alkoxyvinylsulfonamides from N-tosyl-1,2,3-triazoles and Subsequent Conversion to Substituted Phthalans and Phenethylamines
Published on: January 3, 2018
相关概念视频
VSEPR Theory and the Effect of Lone Pairs
Preparation and Reactions of Sulfides
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Chirality at Nitrogen, Phosphorus, and Sulfur
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
Amines to Sulfonamides: The Hinsberg Test
Generally, a primary amine reacts with the Hinsberg reagent to produce an N-substituted benzenesulfonamide. The electron-withdrawing...
VSEPR Theory and the Basic Shapes
