NDLI: Synthesis and experimental and theoretical characterization of m-fluorosulfinylaniline

Content Provider	Royal Society of Chemistry (RSC)
Author	Jerez, Ana L. Páez Oberhammer, Heinz Robles, Norma L. Cutin, Edgardo H. Chemes, Doly M.
Copyright Year	2015
Abstract	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 –NSO moiety (syn of the SO double bond relative to the C–N single bond). Both conformers belong to the CS symmetry group and differ by the 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, 1H and 13C and GC-mass spectrometry) of the title compound are compared with the spectral data obtained by quantum chemical calculations and the 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.
Starting Page	4445
Ending Page	4451
Page Count	7
File Format	HTM / HTML PDF
ISSN	11440546
Volume Number	39
Issue Number	6
Journal	New Journal of Chemistry
DOI	10.1039/c5nj00200a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Atomic orbital Chemical bond Fluorine NSO Group NSO Fourier-transform infrared spectroscopy Double bond GIAO Computational chemistry Symmetry group Quantum mechanics NBO Nuclear magnetic resonance Natural bond orbital
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Catalysis

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