Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons

2015 ◽  
Vol 17 (28) ◽  
pp. 18337-18343 ◽  
Author(s):  
Tim Brandenburg ◽  
Tristan Petit ◽  
Antje Neubauer ◽  
Kaan Atak ◽  
Masanari Nagasaka ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Edge Absorption ◽  
Orbital Occupancy

Carbon K-edge absorption and emission spectra of liquid decalin are presented and compared to perfluorodecalin. A molecular orbital change from unoccupied to occupied orbitals induced through the fluorination process was observed.

scholarly journals Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3)

2016 ◽  
Vol 14 (1) ◽  
pp. 20-32 ◽  
Author(s):  
Joshi Laxmikanth Rao ◽  
Kotamarthi Bhanuprakash
Keyword(s):  
Molecular Orbital ◽  
High Mobility ◽  
Emission Spectra ◽  
Blue Shift ◽  
Pyridyl Ring ◽  
Type I ◽  
Type Ii ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Reorganization Energies

AbstractTo design innovative and novel optical materials with high mobility, two kinds of disubstituted derivatives for mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3) with push (EDG)–pull (EWG) substituents have been designed. The structures of mer-tris(8-EDG-2-EWG-4-hydroxy-1,5-naphthyridinato) aluminum (type I) and mer-tris(8-EWG-2-EDG-4-hydroxy-1,5-naphthyridinato) aluminum (type II) in the ground and first excited states have been optimized at the B3LYP/6-31G(D) and CIS/6-31G(D) level of theory, respectively. It can be seen from frontier molecular orbitals analysis, in all these complexes, the highest occupied molecular orbital (HOMO) is localized on the pyridine-4-ol ring of A-ligand while lowest unoccupied molecular orbital (LUMO) is on the pyridyl ring of B-ligand in ground state irrespective of electron donor/acceptor substitution present on the ligands similar to that of mer-tris(8-hydroxyquinoline) aluminum (mer-Alq3) and parent mer-AlND3.The absorption and emission wavelengths have been evaluated at the TD-PBE0/6-31G(D) level and it can be see that all the type I derivatives show blue shift while most of the type II derivatives show red shift compared to mer-AlND3. All the disubstituted complexes have showed hypsochromic shifts in both the absorption and emission spectra when compared with the calculated absorption and emission spectra respectively of mer-Alq3. It can be seen that the reorganization energies of some of the disubstituted derivatives are comparable with mer-Alq3 and these derivatives might be good candidates for emitting materials in OLED.

scholarly journals Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family

2019 ◽  
Vol 21 (18) ◽  
pp. 9246-9254 ◽  
Author(s):  
G. V. Baryshnikov ◽  
R. R. Valiev ◽  
V. N. Cherepanov ◽  
N. N. Karaush-Karmazin ◽  
V. A. Minaeva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Behavior

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally.

Fine structure of the absorption and emission spectra of NI2+-ions in BALiF3

1995 ◽  
Vol 135 (1-4) ◽  
pp. 15-18 ◽  
Author(s):  
E. Martins ◽  
S. L. Baldochi ◽  
S. P. Morato ◽  
N. D. Vieira ◽  
A. Luci ◽  
...  
Keyword(s):  
Fine Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra

QM/MM-Based Calculations of Absorption and Emission Spectra of LSSmOrange Variants

2016 ◽  
Vol 120 (49) ◽  
pp. 12454-12465 ◽  
Author(s):  
Maike Bergeler ◽  
Hideaki Mizuno ◽  
Eduard Fron ◽  
Jeremy N. Harvey
Keyword(s):  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra
Sign in / Sign up

Export Citation Format

Share Document