4th EucheMs chemistry congress

Poster Session 1
s995
chem. Listy 106, s587–s1425 (2012)
Poster session 1 - inorganic Chemistry
P - 0 2 6 8
[n]SiLA-ACeneS (n =2-4): the infLuenCe of rinG
Size on the ProPertieS
h. GhiASi 1 , r. GhiASi 1 , A. BoSShAK 1
1 Islamic Azad University, Department of Chemistry, Tehran,
Iran
The structure and properties of [n]sila-acenes (n =2-4) were
investigated by density functional theory method. The results of
calculations were obtained at B3LYP/6-311G(d,p) level on model
species. Energetic criteria suggest that 2-1b (n =2), 3-1b (n =3),
and 4-1b (n = 4) isomers enjoy stabilization. By frontier orbital
analysis, these systems are among the most stable of the family.
Also, calculations indicate the most stable isomers have the most
first hyperpolarizability values. The aromaticity of all molecules
has been studied by nucleus-independent chemical shift.
4 th EucheMs chemistry congress
P - 0 2 6 9
StruCture, MAGnetiC And eLeCtroCheMiCAL
ProPertieS of Lini Mn Co o PrePAred viA
1/3 1/3 1/3 2
CitrAte-GeL Method
h. ABuzeid 1 , A. hASheM 1 , A. ABdeL GhAny 1 ,
h. ehrenBerG 2 , C. JuLien 3
1 National Research Centre, Inorganic Chemistry, Dokki, Egypt
2 Institute for Complex Materials IFW, Inorganic chemistry,
Dresden, Germany
3 Institut des Nano-Sciences de Paris (INSP) CNRS-UMR 7588
Universite Pierre et Marie, Inorganic Chemistry, Paris,
France
Layered LiNi Mn Co O oxide was synthesized by
1/3 1/3 1/3 2
citrate gel method with molar ratio Li/M =1, (M =Ni +Mn +Co).
Structural properties studied by X-ray diffraction (XRD) and
magnetic measurements carried out by superconducting quantum
interference device (SQUID) showed the well-defined a-NaFeO2 structure with cationic distribution close to the nominal formula.
3.2% of nickel ions were located into the Li sublattice as estimated
from magnetic measurements. Electrochemical properties were
investigated by both potentiostatic and galvanostatic
charge-discharge cycling. High capacity values were observed for
the prepared oxide from electrochemical measurement. An initial
discharge capacity of 176 mAhg-1 was delivered at C/15-rate in
the cut-off voltage of 2.5–4.5V vs. Li/Li + . More than 87% of its
initial capacity was retained after 35 cycles at C/15-rate.
Keywords: LiNi1/3Mn1/3Co1/3O2; Li-batteries; squid;
AUGUst 26–30, 2012, PrAGUE, cZEcH rEPUbLIc