Jump to main content
Jump to site search

Issue 46, 2013
Previous Article Next Article

5-Aminotetrazole induces spin crossover in iron(III) pentadentate Schiff base complexes: experimental and theoretical investigations

Author affiliations

Abstract

A series of novel mononuclear iron(III) complexes [Fe(saldpt)(atz)] (1) and [Fe(Rsalpet)(atz)] (2a–d) involving 5-aminotetrazole (Hatz) and pentadentate Schiff base ligands (H2saldpt = N,N′-bis(2-hydroxybenzyliden)-1,7-diamino-4-azaheptane, H2salpet = N,N′-bis(2-hydroxybenzyliden)-1,6-diamino-3-azahexane, H25Cl-salpet = N,N′-bis(5-chloro-2-hydroxybenzylidene)-1,6-diamino-3-azahexane, H25Br-salpet = N,N′-bis(5-bromo-2-hydroxybenzylidene)-1,6-diamino-3-azahexane and H23,5Br-salpet = N,N′-bis(3,5-dibromo-2-hydroxybenzylidene)-1,6-diamino-3-azahexane) was prepared and characterized by elemental analysis, FTIR spectroscopy, mass spectrometry, single crystal X-ray analysis, magnetic measurements and 57Fe Mössbauer spectroscopy. In contrast to the high-spin magnetic properties of [Fe(saldpt)(atz)] (1), the complexes [Fe(Rsalpet)(atz)] (2a–d) undergo spin crossover with critical temperatures above 416 K. Furthermore, DFT calculations with the B3LYP functional were employed to investigate the effect of the conductor-like screening model (COSMO) and van der Waals corrections (VDW) as well as relativistic effects with the scalar relativistic second-order Douglas–Kroll–Hess Hamiltonian (DKH2) on low-spin and high-spin molecular geometries and thus on spin crossover parameters (enthalpy, entropy and critical temperature).

Graphical abstract: 5-Aminotetrazole induces spin crossover in iron(iii) pentadentate Schiff base complexes: experimental and theoretical investigations

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Aug 2013, accepted on 24 Sep 2013 and first published on 25 Sep 2013


Article type: Paper
DOI: 10.1039/C3DT52301B
Citation: Dalton Trans., 2013,42, 16279-16288
  •   Request permissions

    5-Aminotetrazole induces spin crossover in iron(III) pentadentate Schiff base complexes: experimental and theoretical investigations

    R. Herchel and Z. Trávníček, Dalton Trans., 2013, 42, 16279
    DOI: 10.1039/C3DT52301B

Search articles by author

Spotlight

Advertisements