Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 4180-23-8, Name is (E)-1-Methoxy-4-(prop-1-en-1-yl)benzene, molecular formula is C10H12O. In an article, author is Nuzhdin, KB,once mentioned of 4180-23-8, Quality Control of (E)-1-Methoxy-4-(prop-1-en-1-yl)benzene.
Structure of radical cations of saturated heterocyclic compounds with two heteroatoms as studied by electron paramagnetic resonance, electron – Nuclear double resonance, and density functional theory calculations
The radical cations of piperazine, morpholine, thiomorpholine, and thioxane were investigated by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopy in a solid Freon matrix. Optimized geometry and magnetic parameters of the radical cations were calculated using a density functional theory (DFT)/Perdew-Burke-Ernzerhof (PBE) method. Both experimental and theoretical results suggest that all the studied species adopt chair (or distorted chair) conformations. No evidence for the boat conformers with intramolecular sigma*-bonding between heteroatoms were obtained. In the cases of morpholine and thioxane, the oxygen atoms are characterized by relatively small spin populations, whereas a major part of spin density is located at N and S atoms, respectively. The thiomorpholine radical cation exhibits nearly equal spin population of N and S atoms. In most cases (except for thioxane), the calculated magnetic parameters agree with the experimental data reasonably well.
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Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem