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O–5 – Renata Jadach – Investigation of the influence of modifiers content on structural and
optical properties of germanium glasses doped with RE ions
O–6 – Ramona Gălătuș – Distributed fluorescent optical fiber proximity sensor
O–7 – Fatma Özütok – Annealing time effect on the optical properties of Zn(O,OH,S) films
onto ZnO seed layer under un-vacuum ambient
O–8 – Sanjay Kumar – studies of substituent and solvent effect on spectroscopic properties of
6-OH-4-CH
3
, 7-OH-4-CH
3
and 7-OH-4-CF
3
coumarin
O–9 – Anna Kolbus – Stationary and time-resolved spectra analysis of pyrazoloquinoline
derivatives with pyridyl moiety
O–10 – Illia Serdiuk – Intramolecular proton-transfer fluorophores with donor-acceptor units
and in the presence of plasmonic resonance platforms
T6 – Spectroscopy in chemical analysis:
O–1 – Ewa Korbiel – Sample applications using combined Raman + AFM/SEM/UV-
VIS/XRF/FT-IR systems and devices
T7 – Resonance spectroscopy (NMR/EPR/ESR):
O–1 – Zdzisław Lalowicz – Mobility of acetone confined in zeolite nanocages revealed by
means of deuteron NMR spectroscopy
O–2 – Jacek Dobkowski – Combined picosecond time-resolved and NMR techniques used as a
useful tool for investigation of excited state processes. The case of excited state
intramolecular charge separation and T-T energy transfer.
O–3 – Simion Simon – Spectroscopic investigation of molecular self-assembly on bioactive
glass particles (może być do sekcji z NMR)
T8 – Non-covalent interactions:
O–1 – Joanna Rode – Intermolecular interactions studied using vibrational circular dichroism
O–2 – Tomasz Urbanczyk – Optical-optical double resonance spectroscopy of CdAr van der
Waals dimers produced in pulsed supersonic molecular beam source
O–3 – Grzegorz Zając – Chiroptical analysis of supramolecular xanthophyll aggregates
O–4 – Gomti Devi Thongam – Concentration fluctuation study of benzyl acetone in chemical
and deuterated solvents using Raman and density functional theory
O–5 – Namrata Ghildiyal – Synthesis and characterization of complexes of dibenzo-15-crown-
5 (2,3,8,9-dibenzo-1,4,7,10,13-pentaoxacyclopentadec-2-ene) with potassium halides:
Macromolecular assemblies held by noncovalent interactions for recognition of
biologically important alkali metal ion
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T9 – Theoretical and computational methods in molecular modeling:
O–1 – Mauricio Alcolea Palafox – FT-IR and FT-Raman spectra of the anti-HIV nucleoside
analogue d4T (Stavudine). Solid state simulation by DFT methods
O–2 – Justyna Sienkiewicz-Gromiuk – DFT calculations on (1H-1,2,4-triazol-3-
ylsulfanyl)acetic acid
O–3 – Alexander Udal'tsov – Water tetrahedron intercalated with hydronium ion (H
3
O
+
) as
molecular reactor producing deuterium under X-ray absorption: New insight
O–4 – Martin Breza – DFT and TD-DFT studies of camptothecin aggregation in solutions
O–5 – Izabela Czekaj – Vibrational structure of compounds derived from biomass
O–6 – Chetti Prabhakar – Comparative computational study of C-N and C-C bonding visible
to NIR absorbing croconines
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T1: O–1
Synthesis, spectral properties and DFT quantum chemical calculations
of some rhodamine 6G derivatives. Preparation and characterization
of the vapour deposited OLED structures
Anton Georgiev
1
, Deyan Dimov
2
, Filipa Markova
1
, and Maria Machkova
3
1
Department of Organic Chemistry, University of Chemical Technology and Metallurgy, 1756 Sofia,
8 St. Kliment Ohridski Blvd, Bulgaria, e-mail: antonchem@abv.bg
2
Department of Nanostructured Materials and Technology, Institute of Optical Materials and
Technology, 1113 Sofia, 109 "Acad. G. Bonchev” Blvd., Bulgaria
3
Department of Physical Chemistry, University of Chemical Technology and Metallurgy, 1756 Sofia,
8 St. Kliment Ohridski Blvd, Bulgaria
Three Rhodamine 6G derivatives have been synthesis by replacement of ester group with
different aromatic hydrazine/amines containing electron withdrawing (EW) or electron donating
(ED) groups. The optimized molecular geometry was computed at DFT/ B3LYP 6-31+G(d,p)
level of theory in vacuo. The NBO analysis was performed to evaluation the charge transfers
(CT) and resonance energy on molecular backbone. The electron transitions spectra and
excitation energies of the dyes were computed by TD-DFT in vacuo in order to understand the
electron transitions, which are referred to the experimental excitation spectra of nanosized films
of the dyes [1].
Fig. 1. Structures of Rhodamine 6G derivatives.
Rhodamine 6G and its derivatives are widely used laser dyes. The organic light emitting
diode (OLED) structures were obtained by vapour deposition on glass in following order
ITO\DPP\ Rhodamine 6G derivatives\Al, ware hole transporting layer (TPD) and emissive layer
Rhodamine 6G derivatives. The structures were investigated trough electrical (I\V curves) and
luminescence measurements [2].
Keywords: rhodamine 6G derivatives; OLED; DFT quantum chemical calculations
Acknowledgment
This work was financial supported by the Bulgarian National Scientific Fund project BG NSFB T02-27 of
the Ministry of Education and Science.
References
[1] F.M. Zehentbauer, C. Moretto, R. Stephen, T. Thevar, J.R. Gilchrist, D. Pokrajac, K.L. Richard, J.
Kiefer, Spectrochim. Acta A 121 (2014) 147.
[2] M. Jahnel, B. Beyer, M. Thomschke, K. Fehse, F. Krujatz, K. Leo, Electronics 4(4) (2015) 982.
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