Theoretical study on 5-nitrofuryl thiosemicarbazone radicals electronic properties

Rigol, C; Olea Azar C.; Mendizabal, F; Briones, R; Cerecetto, H.; Gonzalez, M.

Abstract

Theoretical studies of molecular conformations and electronic properties calculations of eight 5-nitrofuryl thiosemicarbazone free radicals, by means of ab initio (R/UHF), and DFT (R/UB3LYP) methods are presented and discussed in comparison with ESR and electrochemical experimental data. DFT calculated hyperfine coupling constants were used for the simulation of experimental spectra. We observed the molecules adopt mainly two conformations, both showing a pattern of spin density delocalization unusual for free radicals formed from aromatic nitrocompounds. Energy potential surfaces scaning through a determined dihedral angle were drawn to evaluate whether these conformations could coexist in equilibrium. Fukui and molecular orbital analysis were compared with ESR data as reactivity local indexes. © 2006 Elsevier B.V. All rights reserved.

Más información

Título según WOS: Theoretical study on 5-nitrofuryl thiosemicarbazone radicals electronic properties
Título según SCOPUS: Theoretical study on 5-nitrofuryl thiosemicarbazone radicals electronic properties
Título de la Revista: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volumen: 770
Número: 01-mar
Editorial: ELSEVIER SCIENCE BV
Fecha de publicación: 2006
Página de inicio: 125
Página final: 129
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0166128006003447
DOI:

10.1016/j.theochem.2006.05.048

Notas: ISI, SCOPUS