Environmental
protection
Synthesis
of new chemical compounds is based on the electron diffraction
technique and quantum chemistry methods. This synthesis aids in the creation of new materials with
unique and predictable recycling properties. The project
consists of two parts. The first part, the study of the
molecular structure, will be worked out by the group of Russian
and American scientists under the supervision of Dr. L.V.Vilkov,
head of the Electron Diffraction Laboratory of the Moscow State
University, Russia, and Dr. James E. Boggs, Department of
Chemistry and Biochemistry of the
University
of Texas
at Austin
. The
second part of this project, the synthesis of new chemical
compounds, will be performed on the basis of the first one later
by another group of scientists from
Russia
and
the USA
.
Investigation
of the Molecular Structure of Some Compounds in Stereochemistry
The basic idea of this proposal is to
study the molecular geometry of set substances, which allow
checking some main concepts in stereochemistry. The problem is
to choose (select) the optional number of such substances to
study its structure for two years.
The joint research is very effective because in
Moscow
University
there is no opportunity to carry out the ab initio calculations
of high level. These calculations will result in the small
difference in the bond lengths and bond angles of the
complicated molecules. These
values are impossible to detect by gas electron diffraction.
However, usually the calculated absolute values can be
significantly different from the experimental ones. Therefore,
obtaining the results as the joint analysis of ab initio
calculations and gas electron diffraction is necessary (GED)
data. The GED data
also uses the ab initio force fields scaled by the experimental
data to introduce the vibrational corrections.
During internal rotation, there is a relaxation of the geometrical
parameters. It is very useful information for the refinement of
geometrical parameters in GED. However, for nitro amines, such
relaxation has a dramatic value because the nitrogen atom in an
amino group changes its planar configuration of bonds to the
pyramidal atom. The degree of these changes depends on the level
and basis set of ab initio calculations.
Scientists plan to reinvestigate and study some new substances by gas
electron diffraction using the ab initio calculations of
geometry, relaxation of geometry during the internal rotation,
and inversion and force fields.
Scientists plan to study the conformations of (CH3)2NC6H5,
(CH3)2NC6H4N(CH3)2,
sym-[(CH3)2N]3(N02)3C6,
(CH3)2PC6H5 and F2PC6H5
in order to compare the interactions of lone pair of nitrogen
and phosphorus with a phenyl ring and the influence of the NO2
groups on ortho-positions. In the set of o-, m- and p-FC6N4N02,
we can study the influence through the benzene ring by NO2
group on the carbon-fluorine bond. To finish the structure
studies of basic nitroamines, we suggest studying the role of
different levels of ab initio calculations on the geometry and
force fields of H2NNO2, (CH3)2NNO2
and (CH3)2NNO. Then we will finish the
joint structural analysis from gas electron diffraction of (CH3)2NNO2
and (CH3)2NNO. These data are very
important to reveal the interaction between amino groups and NO
and NO2 groups.
Researchers can study in C1CH2CH2N(CH3)NO2
the long-distance interactions of the atoms. The main problem
will be the conformation about CH2-CH2
bond. On the other side, the position of CH2-CH2
bond depends on the degree of anomeric effect under influence of
nitrogen atom of an amine group.
Cyclization of divinyl derivatives of oxygen, sulfur and selenium results
in the aromatic systems of furan, thiophene and selenophene, as
was studied on the divinyl ether and divinyl sulfide. We plan to
study divinyl selenide on the modem level. The comparison of all
of aromatic systems and divinyl derivatives allow tofind the
geometrical criteria of aromaticity due to cyclization.
Earlier studied 4-membered rings in Cl2Si(CH3)2
and [Si(CH3)2]4 were
significant nonplanar. However, the determined conformations
were as the average ones. To know the equilibrium conformations
we reinvestigate these molecules by gas electron diffraction
using ab initio calculations of geometry relaxation and tilt
effects and force fields for a frame. It is important to apply
our new technique to determine the numerical potential of
inversion. Using these results, we will be able to analyze the
conformation as a balance of intramolecular interactions.
Researchers plan to study the 5-membered ring conformation of
tetrahydrofurfuryl alcohol [O(CH2)3CH]CH2OH.
An intramolecular hydrogen bond can stabilize the certain
conformer of a ring which has a free pseudorotation in
tetrahydrofuran.
FSU team has an electron diffraction unit, an automatic densitometer with
PC/XT, four PC/AT 386/387.
Some substances for research will be bought at the CRDF
expenses. All of the possible ab initio calculation will be
carried out by
US
team. Gas Electron Diffraction analysis using ab initio
calculations of geometry and force fields and experimental
spectroscopic data will be carried out by the FSU group. Overall
researchers plan to study the
following molecular systems. The first year: o-, m- and
p-FC6H4NO2, H2NNO2, (CH3)2NNO2,
(CH3)2NC6H5, (CH3)PC6H5,
F2PC6H5. The second
year: N,N,N',N'-tetramethyl-l,4-phenylendiamine, (CH2=CH)2Se,
sym-C6(N02)3(NMe2)3,
Me2NNO, ClCH2CH2N(CH3)-N02,
tetrahydrofurfuryl alcohol, 1,1-dichlorocyclosilane C12Si(CH2)3,
octamethyltetrasilacyclobutane [SiMe2]4,
boratrane and silatrane, derivatives of aziridine and
diaziridine and anisole..
The obtained structured data will be published in the scientific journals
and can be included in the international handbooks as for
example Landolt-Börnsten. The structured data of more than 200 molecules determined by FSU team were published in
7, 15 and 21
volumes of this handbook. The analysis of the structured data
obtained in this work and by the other researchers will allow to
a critical evaluation of some chemical concepts containing in
the textbooks and scientific literature and to plan the
systematic studies of molecular structures.
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Power
Stations
and Systems
Section 1. Development of
criterion method for the solution of optimization problems in
engineering systems
Creation of the method, based on
similarity theory and non-linear mathematical programming,
intended for analysis, comparison and interpretation of initial
data revealing regularities, characterizing the process or the
object being investigated. The method comprises:
-
Techniques and algorithms for
similarity criteria determination and construction of
criterion models (criterion modeling)
-
Algorithms and programs intended for
optimum solution search (criterion programming)
-
Algorithms and programs for the
analysis of optimum solution regarding the sensitivity and
proportionality (criterion analysis.
Section 2. Application of
similarity theory and modeling for the solution of optimization
problems in power industry
Creation of the methods, algorithms and programs, based in
criterion method, intended for automation of optimum control of
electric systems modes. Namely:
-
Calculation of efficient modes of
electric systems operation, taking into account factors,
determining the efficiency of optimum solution (reliability
of power supply, quality of energy, service life of
equipment)
-
Determination of design conditions and
operation conditions of electric systems, providing quasi
optimality of their stationary states
-
Determination of real regulating
effect of individual regulating devices in electric systems,
participating in optimization of system modes
-
Creation of automatic systems for
control of power fluxes and voltage in electric system, the
optimality criterion being minimum losses of active power
This project will be managed by faculty of the
Department of
Electric Stations and Systems of Vinnitsa State Technical
University, Ukraine, under supervision of the head of the
department, Professor, Dr. Peter D. Leshniuk.
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