Supporting Information
Synthesis, Characterization and Magnetic Properties of
Head-to-Head Stacked Vanadocenes
Sarah Puhl,
a
Torben Steenbock,
a
Reentje Harms,
a
Carmen Herrmann,
a
and Jürgen
Heck
∗a
a
Institute of Inorganic and Applied Chemistry, University of Hamburg,
Martin-Luther-King-Platz 6, 20146 Hamburg, Germany
herrmann@chemie.uni-hamburg.de ; heck@chemie.uni-hamburg.de
Broken-Symmetry structure of 3
E
tot
= -3046.31948234331 a.u.
V 5.87133800 4.54895000 1.56754100
C 8.04164900 5.19458500 1.97157700
C 7.55310900 4.46394200 3.09336500
C 7.25834600 3.14105900 2.67788200
C 7.54263300 3.04278500 1.29148600
C 8.01163200 4.30732300 0.85259700
H 8.33513200 4.55313000 -0.14869500
C 3.83468700 5.16533800 2.37243400
C 4.27841400 6.17532000 1.47928200
H 4.49878900 7.20047400 1.73896600
C 4.39186000 5.59839600 0.18684800
H 4.69945100 6.11059300 -0.71332900
C 4.01860700 4.23150500 0.28158800
C 3.67401600 3.96402000 1.63237000
C 8.43583700 6.61946400 1.92946400
H 7.43702800 4.85503400 4.09287600
H 6.87669900 2.35045400 3.30719500
H 7.42472700 2.16219600 0.67678200
H 3.65410200 5.28861300 3.43033600
H 3.99992000 3.52059800 -0.53169800
H 3.34883000 3.01276200 2.02791900
C 7.95866600 7.37241100 0.86897800
C 9.19044100 7.27682600 2.96388600
H 7.39159900 6.86402500 0.09627400
C 8.09904300 8.76650000 0.80685300
C 9.94506800 6.61942500 3.99832400
C 9.19045300 8.71629200 2.96391000
H 7.70515000 9.30981300 -0.04453800
1
Electronic Supplementary Material (ESI) for Dalton Transactions.
This journal is © The Royal Society of Chemistry 2017