4th EucheMs chemistry congress

Poster Session 1
s867
chem. Listy 106, s587–s1425 (2012)
Poster session 1 - Physical, theoretical chemistry
P - 0 0 1 7
theoretiCAL inveStiGAtion of thetA4 for
two nAnoMeMBrAneS in vAriouS dieLeCtriC
environMentS
P. dAneShGAr 1 , M. MonAJJeMi 2
1 Nanobiotechnology, Faculty Of Science And Technology,
Tehran, Iran
2 Research And Science Branchislamic Azad University, Chemistry,
Tehran, Iran
Atomic-level molecular dynamics data for dipalmitoyl
phosphatidylcholine (DPPC) and dimyristoyl phosphatidylcholine
(DMPC) are approved that they have such an important role in
nano biotechnology sciences so that they are important for new
researches. These phosphatidylcholines are used to industry of
drug delivery and etc. Gaussian software calculated different
quantum descriptors for each molecule. we used ab initio 6-31G
method for multiple linear regression, factor analysis-based
multiple linear regression, principal component regression and
partial least squares combined with genetic algorithm for variable
selection were employed to make connections between structural
parameters and stability activity. The effect of dielectric
coefficient differences is fully studied in different critical
temperatures, such as Manufactory, body temperature, and fever.
In the present work, we considered the interaction between
polar head groups and hydrophobic strains of DPPC/DMPC with
polar molecules systems like water, ethanol and etc. by different
dielectric coefficient that extended our ab initio calculations to
determine the minimum energy conformation of the
DPPC/DMPC structures. The method that has been used is initial
Hortree Fock computation, STO-3G level to optimize the
molecules in different solvents environments by different
dielectric coefficients as well. The results elaborated that the
phospholipids in ethanol and water are more compatible than the
other solvents so that the supposed dielectric coefficient is
appropriate to construct the PCs as well; In addition the dihedral
angle mentioned in the article is the same as the energy that the
pressure on the tails in ethanol and water is more than the other
solvents. Thus, the ethanol and water seem more persuadable to
use as the solvent in the bio molecular technologies and the most
convenient for the biologic environments either in vitro and in
vivo.
Keywords: Nanomembrane; ab initio 6-31G method;
4 th EucheMs chemistry congress
P - 0 0 1 8
eLeCtriCAL ConduCtivity of SoLutionS of
SoMe eLeCtroLyteS in MixtureS of wAter
with 2-MethoxyethAnoL At the teMPerAture
298.15 K
z. KinArt 1 , A. BALd 1
1 Univesity of Lodz, Department of Physical Chemistry of
Solutions, Lodz, Poland
The electric conductivities of solutions of NaBr, NBu Br, 4
NaBPh , KBr and KCl have been measured a wide concentration
4
range of binary mixtures of water (1) – 2-methoxyethanol (2)
binary mixtures were measured at T = 298.15 K. In the case of
KCl and NaCl (due to of the low solubility of these electrolytes)
our studies have been carried out in mixtures containing a
maximum of 2-methoxyethanol equal x = 0.5, respectively. For
2
measurements the apparatus of high accuracy has been used. For
the analysis of the dependence molar conductivities (Λ) on the
concentration of the electrolyte Fuossa-Justice equation has been
applied (using a nonlinear least-squares method). We have found
values ??of: limiting molar conductance of electrolytes (Λ ), ionic
0
association constants (K ) and the distance parameter of ions (R).
A
The values of Walden product (Λ ? η) have been also calculated.
Based on the Fuoss-Hirsh assumption, the limiting molar
conductance of individual ions have been calculated. The changes
of values of all these parameters have been analyzed as a function
of the composition of the studied mixtures in terms of ion - ion
and ion – solvent interactions.
Keywords: Electrical conductivity; Binary mixtures;
Association constant;
AUGUst 26–30, 2012, PrAGUE, cZEcH rEPUbLIc