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Artículo

Synthesis, experimental and theoretical characterization of m-fluorosulfinylaniline

Paez Jerez, Ana LauraIcon ; Chemes, Doly MaríaIcon ; Cutin, Edgardo HugoIcon ; Oberhammer, Heinz ; Robles, Norma LisIcon
Fecha de publicación: 03/2015
Editorial: Royal Society Of Chemistry
Revista: New Journal Of Chemistry
ISSN: 1144-0546
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Naturales y Exactas

Resumen

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[double bond, length as m-dash]S[double bond, length as m-dash]O moiety (syn of the S[double bond, length as m-dash]O 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.
Palabras clave: M-Fluorosulfinylaniline , Halogen Substituted Sulfinylaniline , Quantum Chemistry , Vibrational Spectra
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/6688
DOI: http://dx.doi.org/ 10.1039/C5NJ00200A
DOI: http://dx.doi.org/10.1039/C5NJ00200A
URL: http://pubs.rsc.org/en/Content/ArticleLanding/2015/NJ/c5nj00200a#!divAbstract
Colecciones
Articulos(CCT - NOA SUR)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NOA SUR
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Paez Jerez, Ana Laura; Chemes, Doly María; Cutin, Edgardo Hugo; Oberhammer, Heinz ; Robles, Norma Lis; Synthesis, experimental and theoretical characterization of m-fluorosulfinylaniline; Royal Society Of Chemistry; New Journal Of Chemistry; 39; 6; 3-2015; 4445-4451
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