A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
Abstract
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
Source:
Physical Chemistry Chemical Physics, 2014, 16, 28, 14514-14522Publisher:
- Royal Soc Chemistry, Cambridge
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- MICINN (Ministry of Science and Innovation, Spain)
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528]
- ICREA
DOI: 10.1039/c3cp55488k
ISSN: 1463-9076
PubMed: 24647963
WoS: 000338442900019
Scopus: 2-s2.0-84903550400
Collections
Institution/Community
IHTMTY - JOUR AU - Gruden-Pavlović, Maja AU - Stepanović, Stepan AU - Perić, Marko AU - Güell, Mireia AU - Swart, Marcel PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1558 AB - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes. PB - Royal Soc Chemistry, Cambridge T2 - Physical Chemistry Chemical Physics T1 - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals VL - 16 IS - 28 SP - 14514 EP - 14522 DO - 10.1039/c3cp55488k ER -
@article{ author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Güell, Mireia and Swart, Marcel", year = "2014", abstract = "Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.", publisher = "Royal Soc Chemistry, Cambridge", journal = "Physical Chemistry Chemical Physics", title = "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals", volume = "16", number = "28", pages = "14514-14522", doi = "10.1039/c3cp55488k" }
Gruden-Pavlović, M., Stepanović, S., Perić, M., Güell, M.,& Swart, M.. (2014). A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics Royal Soc Chemistry, Cambridge., 16(28), 14514-14522. https://doi.org/10.1039/c3cp55488k
Gruden-Pavlović M, Stepanović S, Perić M, Güell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics. 2014;16(28):14514-14522. doi:10.1039/c3cp55488k .
Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Güell, Mireia, Swart, Marcel, "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14514-14522, https://doi.org/10.1039/c3cp55488k . .