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Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino) benzaldehyde

Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand

This work was supported by the Ministry of Education, Science and Technological development of the Republic of Serbia (Grant OI 172055). We thank the Slovenian Research Agency (ARRS) through program P-0175 for financial support and EN-FIST Centre of Excellence, Dunajska 156, 1000 Ljubljana, Slovenia, for using SuperNova diffractometer. The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), and the DIUE of the Generalitat de Catalunya (project number 20145GR1202 and the XRQTC). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003

© Polyhedron, 2015, vol. 89, p. 260-270

Elsevier

Director: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Autor: Čobeljić, Božidar
Pevec, Andrej
Stepanović, Stepan
Spasojević, Vojislav
Milenković, Milica
Turel, Iztok
Swart, Marcel
Gruden-Pavlović, Maja
Adaila, Kawther
Andjelković, Katarina
Data: 2015
Resum: Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand
This work was supported by the Ministry of Education, Science and Technological development of the Republic of Serbia (Grant OI 172055). We thank the Slovenian Research Agency (ARRS) through program P-0175 for financial support and EN-FIST Centre of Excellence, Dunajska 156, 1000 Ljubljana, Slovenia, for using SuperNova diffractometer. The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), and the DIUE of the Generalitat de Catalunya (project number 20145GR1202 and the XRQTC). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003
Format: application/pdf
Cita: 022806
ISSN: 0277-5387
Accés al document: http://hdl.handle.net/10256/11450
Llenguatge: eng
Editor: Elsevier
Col·lecció: MICINN/PN 2012-2014/CTQ2011-25086
AGAUR/2014-2017/2014SGR1202
Reproducció digital del document publicat a: http://dx.doi.org/10.1016/j.poly.2015.01.024
Articles publicats (D-Q)
És part de: © Polyhedron, 2015, vol. 89, p. 260-270
Drets: Tots els drets reservats
Matèria: Funcional de densitat, Teoria del
Density functionals
Níquel -- Compostos
Lligands
Ligands
Cristal·lografia de raigs X
X-ray crystallography
Espectroscòpia infraroja
Infrared spectroscopy
Títol: Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino) benzaldehyde
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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