Rotating Iron and Titanium Sandwich Complexes.

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2017)

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.

Keyphrases

density functional theory
molecular dynamics
iron deficiency
room temperature
ionic liquid