4th EucheMs chemistry congress

Poster Session 1
s986
chem. Listy 106, s587–s1425 (2012)
Poster session 1 - inorganic Chemistry
P - 0 2 5 0
CoMPutAtionAL Study of SuBStituent effeCt
in PArA SuBStituted PLAtinABenzene
CoMPLexeS
A. h. hAKiMyoun 1 , r. GhiASi 1 , h. PASdAr 2
1 Islamic Azad University East Tehran Branch, Department of
Chemistry Basic Science Faculty, Tehran, Iran
2 Islamic Azad University North Tehran Branch, Department of
Chemistry Basic Science Faculty, Tehran, Iran
The electronic structure and properties of the platinabenzene
and para substituted platinabenzenes have been investigated using
the hybrid density functional mpw1pw91 theory. The substituent
effect in structure parameters, frontier orbital energies, aromaticity
indexes, and hyperpolarizability has been study. The calculations
show that HOMO ® LUMO transition has most contribution in
t the most intense electronic transition for all molecules.
Keywords: Platinabenzene; substituent effect;
hyperpolarizability; Nucleus-independent chemical shift
(NICS);
4 th EucheMs chemistry congress
P - 0 2 5 1
SyntheSiS, ChArACterizAtion,
PhotoPhySiCAL, PhotoCheMiCAL And
AGGreGAtion BehAvior
of 4-[2-(1,4-dioxA-8-AzASPiro[4.5]deC-8-
-yL)ethoxy-SuBStituted PhthALoCyAnineS
e. t. SAKA 1 , C. GÖL 2 , M. durMuS 2 , h. KAnteKin 1 ,
z. BiyiKLioGLu 1
1 Karadeniz Technical University, Chemistry, Trabzon, Turkey
2 Gebze Institute of Technology, Chemistry, Gebze, Turkey
Phthalocyanines (Pcs) are the most interesting materials
because of their highly conjugatedπ-electron system and chemical
stability. They are used extensively in biological and technological
areas such as chemical sensors, liquid crystals, catalysis,
non-linear optics and photodynamic therapy (PDT) of cancer [1].
The novel treatment is PDT in cancer therapies. PDT is
based on a photochemical reaction, which is initiated by light
activation of a photosensitizing drug causing tumour cell death.
Light is mainly applied by superficial illumination of the tumour
and the surrounding tissue causing drug activation followed by
tumour cell death. Phthalocyanines (Pcs) and
metallophthalocyanines (MPcs) are useful photosensitizers due to
their intense absorbtion in red region of the visible light [2, 3].
In this study, the novel metal-free (4)and zinc (II) (5)
phthalocyanine compounds substituted with four 1-(2-hydro -
xyethyl)-4-piperidone ethylene ketal functional groups at
peripherally positions have been prepared. These new
phthalocyanine compounds have been characterized by IR, 1H NMR, 13CNMR spectroscopy, MS spectra data and elemental
analysis. The synthesized phthalocyanine compounds exhibited
excellent solubility in common organic solvents and the zinc (II)
phthalocyanine complex (5) showed J-type aggregation in
chloroform. The photophysical and photochemical properties of
metal-free (4) and zinc (II) (5) phthalocyanine complexes were
also investigated in DMSO. The investigation of the
photophysical and photochemical properties of photosensitizers
is very useful for photodynamic therapy (PDT) applications.
references:
1. M.A. Loi, H. Neugebauer, P. Denk, C.J. Brabec,
N.S. Sariciftci, A. Gouloumis, P. Vasquez, T. Torres,
J. Mater. Chem. 13 (2003) 700-704
2. B. Raymond, Photodynamic Therapy in Historical
Perspective Contemp Pharmacother, 1990, 10, 1-14
3. H. Ali, J.E. van Lier, Chem. Rev. 99 (1999) 2379–2450.
Keywords: Phthalocyanine; Aggregation; Photodynamic
therapy; Zinc; Singlet oxygen;
AUGUst 26–30, 2012, PrAGUE, cZEcH rEPUbLIc