The synthesis of m-fluorosulfinylaniline together with a tentative assignment of the vibrational, NMR and mass spectra, are reported. Quantum chemical calculations predict two stable conformers, with very similar energies, both of which possess in the liquid phase syn structure of the -N=S=O moiety (syn of the S=O double bond relative to the C-N single bond). Both conformers belong to C S symmetry group and differ by relative orientation of the fluorine atom and the NSO group. However, the FT-IR, FT-Raman and NMR spectra do not allow a distinction between these two conformers. The experimentally observed spectral data (FT-IR, FT-Raman, 1 H and 13 C and GC-Mass Spectrometry) of the title compound are compared with the spectral data obtained by quantum chemical calculations and gauge including atomic orbital (GIAO) method (DFT/B3LYP approximation using 6-311+G(df), 6-311++G(df,pd) and cc-pVTZ basis sets). Moreover, Natural Bond Orbital (NBO) analysis is applied for studying the stability of the molecule upon charge delocalization in order to provide an explanation of its electronic properties.
Through a novel synthesis process, a novel sulfurized polyacrylonitrile (SPAN) composite, noted as DH-150-300-SPAN, was prepared and tested as cathode material for lithium sulfur (LiÀ S) batteries. The reported process involves two heating steps at low temperature. The first plateau at 150°C melts elemental sulfur, while the second, at 300°C, produces the cycling of polyacrylonitrile, and incorporates sulfur to the cyclic polymeric structure. A fully morphological and electrochemical characterization was carried out. The SPAN composite contains (38.3 � 0.2) % S. LiÀ S batteries assembled using these cathodes have shown good performance, reaching high and stable capacity values, above 1000 mAh g À 1 S after 150 cycles at 0.1 C. This is the first time that stable cycling is achieved for a SPAN composite synthesized at such low temperatures and for short heating treatments. Our work describes an easy route to prepare a promising candidate for cathode material of LiÀ S batteries by using a low-cost process and low-cost materials.[a] Dr.
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