title: Designed intramolecular blocking of the spin crossover of an Fe(ii) complex.
abstract: A ligand derived from 1,3bpp (2-(pyrazol-1-yl)-6-(pyrazol-3-yl)-pyridine) has been prepared to prove that the spin crossover (SCO) of an Fe(ii) complex can be blocked by means of intramolecular interactions not related to the crystal field. Calculations show that the blocking is caused by the energy penalty incurred by the rotation of a phenyl ring, needed to avoid steric hindrance upon SCO.
authors.affiliation: Departament de Química Inorgànica i Orgànica and IN2UB, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain. guillem.aromi@qi.ub.es.
authors.forename: C
authors.initials: C
authors.lastname: Bartual-Murgui
authors.affiliation: Laboratoire de Chimie Quantique, Université de Strasbourg, 4 rue Blaise Pascal, F-67000 Strasbourg, France.
authors.forename: S
authors.initials: S
authors.lastname: Vela
authors.affiliation: Instituto de Ciencia de Materiales de Aragón (ICMA), CSIC and Universidad de Zaragoza, Plaza San Francisco s/n, 50009 Zaragoza, Spain.
authors.forename: O
authors.initials: O
authors.lastname: Roubeau
authors.affiliation: Departament de Química Inorgànica i Orgànica and IN2UB, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain. guillem.aromi@qi.ub.es.
authors.forename: G
authors.initials: G
authors.lastname: Aromí