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Bis(diphenylamino)naphthalene Host Materials

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Electronic Supplementary Material (ESI) for RSC Advances.
This journal is © The Royal Society of Chemistry 2016
Bis(diphenylamino)naphthalene Host Materials: Careful
Selection of the Substitution Pattern for the Design of Fully
Solution-Processed Triple-Layered Electroluminescent
Devices
Frédéric Dumura,b*, Thanh-Tuân Buic*, Sébastien Péraltac, Marc Lepeltierd, Guillaume
Wantzb,e, Gjergji Sinic, Fabrice Goubardc, Didier Gigmesa
a
Aix-Marseille Université, CNRS, Institut de Chimie Radicalaire ICR, UMR 7273, F-13397 Marseille – France
b
CNRS, IMS, UMR 5218, F-33400 Talence – France
c
Laboratoire de Physicochimie des Polymères et des Interfaces, Université de Cergy-Pontoise, 5 mail Gay
Lussac, 95000 Neuville-sur-Oise, France
d
Institut Lavoisier de Versailles, UMR 8180 CNRS, Université de Versailles Saint-Quentin en Yvelines, 45
avenue des Etats-Unis, 78035 Versailles Cedex – France
e
Bordeaux INP, IMS, UMR 5218, F-33400 Talence – France
E-mail address: frederic.dumur@univ-amu.fr (F. Dumur); tbui@u-cergy.fr (T.-T. Bui)
1
N o r m a liz e d A b s a n d P L s p e c tr a (a .u .)
Supporting information
(a)
N A P -1 ,5 -D P A
N A P -2 ,6 -D P A
N A P -1 ,5 -D P A
N A P -2 ,6 -D P A
1 ,0
0 ,8
(B T 8 8 )
(B T 8 9 )
(B T 8 8 )
(B T 8 9 )
(a)
0 ,6
L+5
0 ,4
0 ,2
0 ,0
250
300
350
400
450
500
W a ve le n g th (n m )
NAP-1,5-DPA
550
600
650
L
HL+5
HL
Local DPA
+
local naphthalene
H
CT
+
local naphthalene
2
Norm alized Abs and PL spectra (a.u.)
(b)
NAP-1,5-DPA
NAP-2,6-DPA
NAP-1,5-DPA
NAP-2,6-DPA
1,0
(a)
0,8
(BT88)
(BT89)
(BT88)
(BT89)
L+5
0,6
0,4
L+1
0,2
0,0
250
NAP-2,6-DPA
300
350
400
H-2L
500
550
600
650
L
HL+5
HL+1
CT
450
Wavelength(nm)
HL
Local DPA
+
local naphthalene
CT
+
Local DPA
H
local naphthalene
+
CT
H-2
Figure S1. Experimental and theoretical absorption spectra of compounds NAP-1,5-DPA and
NAP-2,6-DPA. The red shift of the theoretical low energy band for both compounds is due to
the well-known bad performance of B3LYP (and other functionals containing low % of
Hatree-Fock exchange) to correctly describe the CT transitions. Note the larger redshift (~40
nm) in the case of NAP-1,5-DPA (dominantly CT character), as compared to 13 nm in the
case of NAP-2,6-DPA (dominantly local-naphthalene excitation character).
Table S1. Theoretical dipole moments (Debye) of compounds NAP-1,5-DPA and NAP-2,6DPA and of the corresponding “half-compounds” (NAP-1-DPA and NAP-2-DPA, containing
only one DPA substituent) in the ground state and the 1st excited state (vertical values). The
dipole moments of the S1 state in the relaxed geometry are given in parentheses). All values
are obtained at the B3LYP/6-31G(d,p) level in gas phase.
NAP-1,5-DPA
NAP-2.6-DPA
NAP-1-DPA
NAP-2-DPA
GS
0.5
0.1
2.1
3.0
S1
1.2 (15)
0.1 (0.2)
12.8
11.9
3
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