Seventeenth paper from a Short-Term Scientific Mission (STSM) (December 4, 2017)
The collaboration of two research groups: Prof. Marcel Swart (University of Girona) and prof. Maja Gruden (University in Belgrade) started in 2012 and involves a joint study of spin-state properties of transition metal complexes by means of Density Functional Theory (DFT).
A challenge that was put forward on Twitter by Prof. Cramer to get a better understanding for the differences observed in the rotational barrier of ferrocene ([FeII(C5H5)2]0) vs.
titanodeca-phosphacene ( [Ti0(P5)2]2-), with values of, respectively ca. 1 kcal·mol-1 for ferrocene versus ca. 8 kcal·mol-1 for the latter one, has been solved. DFT calculations on OPBE/TZP level of theory revealed that it is all about orbital interactions!
Prof. Marcel Swart also attended the Annual Meeting of the Serbian Chemical Society in honor of 120 years of the Society (where Prof. Browne was plenary speaker), and received a special award from the Serbian Chemical Society for his continuous support for advancing chemical sciences in Serbia.
The joint work has been recently published in the Chemistry - A European Journal special issue for ECOSTBio.
STSM reference: COST-STSM-CM1305-38408
STSM Participant: Marcel Swart
F. Vlahovic, M. Gruden, and M. Swart
"Rotating Iron and Titanium Sandwich Complexes"
Chem. Eur. J. 2018, , ASAP-