A gas-phase electron diffraction analysis combined with mass-spectrometry (GED/MS) of (2,9)--2,9-diiodo-13-(triflyl)-13-azabicyclo[8.2.1]tridec-5-ene was performed and the results were compared with those studied earlier by GED/MS and X-ray analysis of triflamide derivatives, that is 3,7,9-tris(triflyl)-3,7,9-triazabicyclo[3.3.1]nonane, 6-iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxazadisilepane, and 2,2,4,4-tetramethyl-6,8-bis(triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane. In addition, the first GED study was performed for triflamide CFSONH, for which the X-ray structure has also been studied. Two conformers of the first compound with the oppositely distorted dihedral angles in the five-membered ring were identified in the gas phase, and, after careful analysis, also in the crystal. Very low barrier to interconversion (1.7 kcal mol) and energy difference (0.6 kcal mol) were calculated. In the gas phase, the S-N and S-C bonds are longer than in the crystal, clearly indicating tightening due to crystal packing effects.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d4cp04855e | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Analysis of the release pattern of floral aroma components of Rhus chinensis based on HS-SPME-GC-MS technique.
PLoS One
March 2025
Yunnan Province Engineering Research Center for Functional Flower Resources and Industrialization, Southwest Forestry University, Kunming, Yunnan, China.
Rhus chinensis, a native plant species of China, possesses significant economic value in the ornamental sector. This study investigates the floral fragrance components and release patterns of R. chinensis, thus providing a theoretical foundation for the utilization of its floral fragrance.
View Article and Find Full Text PDFTheoretical evidence of the CO reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four components.
J Mol Model
March 2025
Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello (UNAB), Av. República 275, Santiago, 8370146, Región Metropolitana, Chile.
Context: The conversion of carbon dioxide into methanoic acid through direct hydrogenation with H in the gas phase implies overcoming a high activation energy (more than 60 kcal mol ) that makes the process kinetically infeasible. In this study, the use of the [(PY Me )Mo(III)(H)(OH)] complex instead of H lowered the activation energy of the hydrogenation by 98.5%.
View Article and Find Full Text PDFPressure-Induced Phase Transitions in Bismutotantalite (BiTaO): Insights from Single-Crystal Diffraction and Raman Spectroscopy.
Inorg Chem
March 2025
Key Laboratory of High-Temperature and High-Pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang, Guizhou 550081, China.
In situ high-pressure single-crystal X-ray diffraction and Raman spectroscopy analyses were performed on a natural bismutotantalite with an α-BiTaO structure. The results indicate that α-BiTaO transforms into an orthorhombic phase (HP γ-BiTaO), likely through an intermediate orthorhombic phase (HP β-BiTaO). The transition pressures are 11.
View Article and Find Full Text PDFGas-phase crystal structure of triflamide and some of its heterocyclic derivatives.
Phys Chem Chem Phys
March 2025
Ivanovo State University of Chemistry and Technology, Department of Physical and Colloidal Chemistry, Sheremetevskiy Ave, 7, 153000 Ivanovo, Russia.
A gas-phase electron diffraction analysis combined with mass-spectrometry (GED/MS) of (2,9)--2,9-diiodo-13-(triflyl)-13-azabicyclo[8.2.1]tridec-5-ene was performed and the results were compared with those studied earlier by GED/MS and X-ray analysis of triflamide derivatives, that is 3,7,9-tris(triflyl)-3,7,9-triazabicyclo[3.
View Article and Find Full Text PDFA Novel Gully-like Surface of Stainless-Steel Fiber Coated with COF-TPB-DMTP Nanoparticles for Solid-Phase Microextraction of Phthalic Acid Esters in Bottled Tea Beverages.
Nanomaterials (Basel)
March 2025
Department of Environmental Science and Engineering, North China Electric Power University, Baoding 071003, China.
A covalent organic framework TPB-DMTP was physically coated onto the gully-like surface of stainless-steel fiber. The fabricated TPB-DMTP-coated stainless-steel fiber was used to extract five phthalic acid esters (PAEs) prior to the GC-FID separation and determination in bottled tea beverages. The developed SPME-GC-FID method gave limits of detection (S/N = 3) from 0.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!