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Vlahovic F, Gruden M, Swart M. Rotating Iron and Titanium Sandwich Complexes. Chemistry. 2017;24(20):5070-5073doi: 10.1002/chem.201704829.
Vlahovic, F., Gruden, M., & Swart, M. (2018). Rotating Iron and Titanium Sandwich Complexes. Chemistry (Weinheim an der Bergstrasse, Germany), 24(20), 5070-5073. https://doi.org/10.1002/chem.201704829
Vlahovic, Filip, et al. "Rotating Iron and Titanium Sandwich Complexes." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 24,20 (2018): 5070-5073. doi: https://doi.org/10.1002/chem.201704829
Vlahovic F, Gruden M, Swart M. Rotating Iron and Titanium Sandwich Complexes. Chemistry. 2018 Apr 06;24(20):5070-5073. doi: 10.1002/chem.201704829. Epub 2017 Dec 04. PMID: 29144564.
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Chemistry. 2018 Apr 06;24(20):5070-5073. doi: 10.1002/chem.201704829. Epub 2017 Dec 04.

Rotating Iron and Titanium Sandwich Complexes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Filip Vlahovic, Maja Gruden, Marcel Swart

Affiliations

  1. Innovation center of the Faculty of Chemistry, University of Belgrade, Studentski trg?12-16, 11000, Belgrade, Serbia.
  2. Faculty of Chemistry, University of Belgrade, Studentski trg?12-16, 11000, Belgrade, Serbia.
  3. Institut de Química Computacional i Catàlisi, University of Girona, Campus Montilivi (Ciències), 17003, Girona, Spain.
  4. ICREA, Pg. Lluís Companys?23, 08010, Barcelona, Spain.

PMID: 29144564 DOI: 10.1002/chem.201704829

Abstract

The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: density functional calculations; ferrocene; sandwich compounds; spin states; titanium

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