Producción Científica Profesorado

Synthesis, Raman, X-ray diffraction, and density functional studies of antimony(III) heterotetracycles displaying intramolecular transannular interactions O--- Sb



Andrade López, Noemí

2013

Guzmán-Percástegui E., Cruz-Borbolla J., Alvarado-Rodríguez JG., Andrade-López N., Thangarasu Pandiyan, Rojas-Navarrete R., Synthesis, Raman, X-ray diffraction, and density functional studies of antimony(III) heterotetracycles displaying intramolecular transannular interactions O--- Sb. Struc. Chem. Año: 2013. DOI 10.1007/s11224-012-0173-1 ISSN: 1040-0400


Abstract


A set of compounds of general formula [{S(C6H3S)2O}SbHal] [Hal = Cl (1), Br (2), I (3)] has been synthesized and studied by Raman and NMR spectroscopy as well as quantum chemical DFT calculations. X-ray diffraction studies of compound 2 revealed that the oxygen atom participates as donor and the antimony atom plays the role of acceptor, adopting a ?-distorted trigonal bi-pyramidal geometry, where the eight-membered central ring displays a boat?boat conformation. Furthermore, a series of DFT calculations was performed on compounds 1?3 as well as calculations on the non-synthesized heterotetracyclic systems [{S(C6H3S)2O}SbF] (4a) and the cation [{S(C6H3S)2O}Sb]+ (5a). The theoretic study at DFT level indicates as the electronegativity increases at exocyclic substituent along the set of compounds, the interaction is stronger. Moreover, the topological analysis of electronic density showed the existence of critical points along the O ? Sb direction which prompted us to suggest the existence of a dative bond.



Producto de Investigación




Artículos relacionados

Boron heterocycles derived from 2-guanidinobenzimidazole

Pentacoordination at antimony in dibenzostibocines via DSb transannular interactions (D = O, S): A s...

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Support...

Study of the D?Sb (D = O, S) Transannular Interaction in Sb-Monohalogenated Dibenzostibocines ? An E...

Hypervalence at tin(IV) by transannular bonding of sulfur in an eight-membered ring: The case of dib...

Five-membered ring chelate complexes of Ni(II), Pd(II) and Pt(II) derived of di-(2-pyridyl)-N-ethyli...

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing dipy...

Synthesis, Characterisation and Properties of As-Monohalogenated Dibenzoarsocines S(C6H4S)2AsHal (Ha...

Synthesis and structural characterization of bis-chelate Pd(II) complexes derived from substituted d...