A density functional theory calculation of the electronic properties of several high-spin and low-spin iron(II) pyrazolylborate complexes

Inorganic Chemistry
Françoise RemacleGary J Long

Abstract

Density functional theory has been used to study the electronic spin-state properties of low-spin Fe[HB(pz)3]2, high-spin Fe[HB(3-Mepz)3]2, high-spin Fe[HB(3,5-Me 2pz)3]2, and high-spin Fe[HB(3,4,5-Me 3pz)3]2 complexes that exhibit very different iron(II) electronic spin-sate crossover behaviors with changing temperature and pressure. Excellent agreement is obtained between the experimentally observed Mössbauer-effect quadrupole splittings and isomer shifts of these complexes and those calculated with the B3LYP functional and various different basis sets for both the high-spin and low-spin states of iron(II). The calculations for Fe[HB(pz)3]2 that use the LANL2DZ, 6-31++G(d,p), and 6-311++G(d,p) basis sets for iron all lead to very similar electric field gradients and thus quadrupole splittings. The initial calculations, which were based upon the known X-ray structures, were followed by structural optimization, an optimization that led to small increases in the Fe-N bond distances. Optimization led to at most trivial changes in the intraligand bond distances and angles. The importance of the 3-methyl-H...H-3-methyl nonbonded intramolecular interligand interactions in controlling the minimum Fe-N bond distances and determining t...Continue Reading

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Citations

Dec 12, 2012·Journal of Molecular Modeling·Tasawan KeawwangchaiBanchob Wanno
Aug 13, 2015·Inorganic Chemistry·Gary J LongGeorgia C Papaefthymiou
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Fernande Grandjean, Gary J Long
May 8, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Hideo AndoShigeyoshi Sakaki
Mar 22, 2014·Physical Chemistry Chemical Physics : PCCP·M Gruden-PavlovićM Swart
May 4, 2010·Journal of the American Chemical Society·Robert J DeethMartin J Wilcockson
Jul 10, 2021·The Journal of Chemical Physics·Jacques K DesmaraisJohn S Tse
Jun 6, 2017·Journal of Chemical Theory and Computation·Jonny Proppe, Markus Reiher
Dec 1, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Chenyang Ma, Claire Besson

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