Supporting information
How the substituents in corannulene and sumanene derivatives alter
their molecular assemblings and charge transport properties?--a
theoretical study with a dimer model
Xi Chen,1 Fu-Quan Bai,1* Yongan Tang,2 and Hong-Xing Zhang1*
Correspondence to: Fu-Quan Bai (E-mail: baifq@jlu.edu.cn); Hong-Xing Zhang (E-mail:
zhanghx@jlu.edu.cn)
Xi Chen, Fu-Quan Bai, Hong-Xing Zhang
Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
2
Yongan Tang
Department of Chemistry and Biochemistry, Miami University, Oxford, OH 45056, USA
Fig. S1 Bond lengths of the molecules studied. The increased/decreased
values of substituted corannulenes and sumanenes compared to
corannulene and sumanene are signed by red/blue. All values are in Å.
Fig. S2 Graphical representation of the molecular bowl depth. (Take the
corannulene as example)
Supporting information
Fig. S3 The molecular potential energy and dipole moment of these
monomers are presented for comparison.
Supporting information
Fig. S4 The optimal configuration (from top view) of the dimers with the
strongest binding interaction energy.
Supporting information
Fig. S5 The PES of the C-2CF3 dimer as a function of the intermolecular
vertical separation (Z) and the rotation angle () from 0°~180°.
Supporting information
Fig. S6 The PES of C-5F and C-5CF3 anti-type dimers as a function of the
intermolecular vertical separation (Z) and the rotation angle ().
Fig. S7 The optimal configuration (from top view) of C-5F and C-5CF3
anti-type dimers with the strongest binding interaction energy.
Supporting information
Fig. S8 The interaction energy curves of C-5F (a) and C-5CF3 (b)
syn/anti-type dimers as a function of the rotation angle () with different
intermolecular vertical separation (Z) for comparison.
Supporting information
Fig. S9 Visualization of the weak interactions for C-seriesdimers (top view)
in real space at the configuration of perfect eclipsed molecular stacking
(0°) with their optimal intermolecular vertical separations.
Supporting information
Fig. S10 Visualization of the weak interactions for S-seriesdimers (top
view) in real space at the configuration of perfect eclipsed molecular
stacking (0°) with their optimal intermolecular vertical separations.
Supporting information
Fig. S11 Visualization of the weak interactions for anti-type C-5F and
C-5CF3 dimers (top view) in real space at the configuration of perfect
eclipsed molecular stacking (0°) and at their optimal rotation angle
all with their optimal intermolecular vertical separations.
Supporting information
Fig. S12 Evolution of the HOMO and LUMO energy for C-series dimers as
a function of the rotation angle at each optimal vertical separation. The
arrows point the rotation angle with the strongest binding interaction
energy.
Supporting information
Fig. S13 Evolution of the HOMO and LUMO energy for S-series dimers as
a function of the rotation angle at each optimal vertical separation. The
arrows point the rotation angle with the strongest binding interaction
energy.