Download laboratory of quantum chemistry and chemical cynetics

LABORATORY OF QUANTUM CHEMISTRY AND CHEMICAL CYNETICS
Institute of Chemistry, Academy of Sciences of Moldova,
Academiei str. 3, MD-2028 Chisinau, Moldova
Phone: +(373-22)73-96-75; Fax: +373(22)73 99 54;
e-mail: [email protected]
The Laboratory of QUANTUM CHEMISTRY was founded in 1964 by academician
Isaac BERSUKER who headed the laboratory for 29 years (1964-1993). His successor (from
1993) as head of laboratory is Ivan OGURTSOV, doctor habilitate of physics and mathematics,
university professor.
In 2006, the laboratory was renamed to the Laboratory of QUANTUM CHEMISTRY and
CHEMICAL CYNETICS (LQCCC). Actually the LQCCC is separated in two groups:
 Group of QUANTUM CHEMISTRY
 Group of CHEMICAL CYNETICS
RESEARCH INTERESTS
Coupling between electronic structure and nuclear dynamics in polyatomic systems
(vibronic interactions and Jahn-Teller effect) with applications in Chemistry (spectroscopy,
stereochemistry, chemical reactivity and activation by coordination), Physics (clusters and local
formations in crystals), and Biology (metalloenzymes: origin of multi-functionality, activation of
small molecules in Hemoglobin and Cytochrom P-450);
Combined quantum /classical molecular modeling for organometallic compounds and
metallobiochemical systems; Methods of computer-based prediction of biological activity in
drug design and toxicology.
Topic directions of scientific researches:
- Studies of geometry and electronic structure of molecular systems by ab initio and
semiempirical methods;
- Studies of small molecule activation by transition metal coordination compounds;
- Studies of exhange interactions and electron transfer in the polynuclear transition metal
compounds;
- Quantum-chemical studies of nanomolecular systems;
- Theoretical and experimental studies of reaction mecanisms in chemical reduction-oxidation
processes.

GRANTs
Civilian Research and Development Foundation (USA)-Moldovan Research and
Development Association (Republic of Moldova): MOC2-3064 „A METHOD OF
COMPUTER-AIDED
SCREENING AND PREDICTION OF CHEMICAL
TOXICITY”, 2006-2007
The main goal of this Project was to reveal the intimate electronic processes that control the activation of
dioxygen in its coordination to transition metal systems, a major part of many metabolic chemical reactions
with biological, medical, and environmental importance. To implement this goal, ab initio calculations in
combination with the vibronic theory of activation were used to investigate a series of coordination systems
of transition metals, Ir, Rh, Fe, Co, Mn, and Cu, with a variety of ligands including porphirins,
phtallocianine, phenylphosphines, phenantroline, salen, pyridine, and other smaller molecules, with and
without coordinated oxygen. A detailed analysis of the geometry and electronic structure of these systems,
especially the potential energy as a function of the metal-oxygen interatomic distance in different systems
(including the same metal atom with different other ligands at different distances), shows explicitly that the
driving force in dioxygen activation is produced by the orbital charge transfers (not the total charge
transfers), and explains why some complexes coordinate dioxygen reversibly, while in others this
coordination is irreversible, and why the difference between the spin singlet and triplet states of dioxygen is
important in these coordination processes. The measure of dioxygen activation is estimated by means of the
vibronic activation-theory formulas using the orbital charge transfers derived from ab initio calculations.
The results obtained contribute significantly to the general understanding of the processes of dioxygen
activation, and can be used directly in design of novel systems with dioxygen storage, transport, and
activation.

Civilian Research and Development Foundation (USA)-Moldovan Research and
Development Association (Republic of Moldova): MC-3009 „DIOXYGEN
ACTIVATION BY TRANSITION METAL COORDINATION COMPOUNDS”, 20012003
The main goal of this Project was to reveal the toxicophores – a set of electronic and topologic
characteristics that control the toxicity of a series of environmental pollutants, and to work out computerbased methods to predict chemical toxicity. This goal was realized by employing the electronconformational method which includes conformational analysis and electronic structure calculations of the
series of toxic compounds, identification of the toxicophore (Tph) by means of multiple comparisons of the
electronic structure parameters presented in a matrix form with the toxicities of the most active compounds,
and estimation of the influence of toxicophore flexibility and out-of-toxicophore groups on the toxicity
quantitatively. This approach was applied to a series of compounds with aquatic toxicity to fish, and to
three series of chemicals that have fragrance toxicity. In all these cases the toxicophores were identified
and regression models were suggested which predict well the experimental values of toxicity with a
reasonable leave-one-out cross-validation.
The results obtained can be used in computer-based screening and prediction of chemical toxicity, both
qualitatively by revealing the Tph and quantitatively using the obtained regression formulas. These results
also contribute significantly to the general understanding of organ toxicity mechanisms. .

INTAS – 00-0018 „TOWARDS AN ECOEFFICIENT FUNCTIONALIZATION OF
WHITE PHOSPHORUS” , 2001-2004

INTAS – 00-00172 “ POLYMETALLIC CAGES AS MOLECULAR MAGNETS AND
CATALYSTS” , 2001-2004
Consiliul Suprem pentru Ştiinţă şi Dezvoltare Tehnologică , Republica Moldova (proiect
nr.547) “STUDIUL MECANISMELOR ŞI MODELAREA CATALIZATORILOR
NOI A PROCESELOR DE REFORMARE A HIDROCARBURILOR SATURATE” ,
2001-2003

SELECTED PUBLICATIONS:
1. Ogurtsov I., Gorinchoy N.,
Balan I. , VIBRONIC ORIGIN OF THE H3O
METASTABILITY , Journal of Molecular Structure, 838 (2007) 107-111
2. Ogurtsov I., Balan I., Munteanu G., „MULTIPOLE MOMENTS and POLARIZABILITY
of
THE MOLECULAR SYSTEMS WITH D3h SYMMETRY IN ORBITALLY
DEGENERATE STATES”, Int. J. Quantum Chem., 106(6) (2006) 1413-1418
3. Ogurtsov I., Mirzac V., “ON THE JAHN-TELLER ORIGIN OF THE PHOSPHORUS
MOLECULE P4 ACTIVATION BY THE ONE AND TWO ELECTRON REDUCTION”,
Adv. Quantum Chem., 44 (2003) 401–412
4. Ogurtsov I.Ya., Munteanu G., Bantush L., Bersuker I.B., PSEUDO JAHN-TELLER
ORIGIN OF FORMALDEHYDE MOLECULAR GEOMETRY IN EXCITED STATES, J.
Mol. Chem. (THEOCHEM), 541(2001)141-148.
5. Ogurtsov I.Ya., Mirzac V., Bersuker I.B. “COMPARATIVE ANALYSES OF THE
DIOXYGEN ADITION TO [M(salen)(py)n] (M=Co,Mn; n=0,1)” .Proceedings of the 28th
Congress of American – Romanian Academy of Sciences and Arts, June 3 – 9, 2003,
Targu - Jiu, Romania, pp.979 - 982
6. Ogurtsov I.Ya., Gorincioi N., Baciu L., Bersuker I. B. “AB INITIO CALCULATION OF
DIOXYGEN MOLECULE ACTIVATION BY ORGANOMETALLIC COMPLEX
[Rh(CO)Cl(PPh3)2]”, Proceedings of the 28th Congress of American – Romanian
Academy of Sciences and Arts, June 3 – 9, 2003, Targu - Jiu, Romania, pp. 987 - 990
7. Ogurtsov I.Ya., Gorinchoy N., Turta C.I., Bersuker I. B., Baciu L. “INTERACTION OF
THE Mn(pc) COMPLEX WITH DIOXYGEN. AB INITIO STUDY “. Annals of Vest
University of Timisoara (Romania), 2003, pp. 987 - 990
8. Ogurtsov I.Ya., Gorincioi N., Baciu L., Bersuker I. B. “COMPARATIVE QUANTUM
CHEMICAL STUDY OF DIOXYGEN ACTIVATION BY ORGANOMETALLIC
COMPLEXES [Ir(CO)L(PPh3)2](L=Cl,I)” , Annals of Vest University of Timisoara
(Romania), 12(3)(2003) 1227- 1232
9. Ogurţov I., N. Gorincioi, I. Balan,G. Munteanu ”THE D2h VERSUS D2d NUCLEAR
SIMMETRY COMPETITION IN THE CnH4 MOLECULES. PSEUDO JAHN-TELLER
APPROACH”, Annals of Vest University of Timisoara (Romania), 12(3)(2003) 12331242
10. Bersuker I.B., Ogurtsov I.Ya., „THE JAHN-TELLER EFFECT IN DIPOLE
(MULTIPOLE) MOMENTS AND POLARIZABILITIES OF MOLECULES”.
Adv. Quantum Chemistry, 18 (1986) 1-84
11. Ogurtsov I., V. Mirzac, “STUDIUL CUANTO-CHIMIC AL SISTEMELOR PLANARE
PNQ (N=3-6, Q=0, ±1, -2)”, Anal. Universităţii de Stat din Moldova, Seria ”Şt. Chimbiol.”, 2003, p.379-385.
12. Ogurtsov I., Peruzzini M., Mirzac V., “ACTIVAREA P4 PRIN OXIDARE ŞI REDUCERE.
ASPECTE CUANTO-CHIMICE”, Anal. Universităţii de Stat din Moldova, Seria ”Şt.
Chim-biol.”, 2002, p.370-374
13. Ogurţov I., Balan I., Munteanu G.,” STRUCTURA ELECTRONICĂ ŞI MOMENTELE
DIPOL ALE MOLECULELOR VF3 ŞI MnF3”, Anal. Universităţii de Stat din Moldova,
Seria ”Şt. Chim-biol.”, 2002, p.375-376
14. Ogurţov I., V. Mîrzac, „STUDIUL CUANTO-CHIMIC COMPARATIV AL ACTIVĂRII
FOSFORULUI ALB ÎN SISTEMELE [MLP4] Q (M= NI, CU; L= bipy, phen; q= 0, 1, 2)”,
Anale Stiintifice ale Universitatii de Stat din Moldova (seria “Stiinte chimico-biologice”),
2004, p. 473
15. Огурцов И.Я., Кухарук А.С.,
“О ПРИМЕНИМОСТИ МЕТОДА
КВАЗИСТАЦИОНАРНЫХ КОНЦЕНТРАЦИЙ НА ПРИМЕРЕ
ПРОСТЕЙШЕЙ
КАТАЛИТИЧЕСКОЙ СИСТЕМЫ”, Anal. Universităţii de Stat din Moldova, Seria ”Şt.
Chim-biol.”, 2004, p.386-391
16. И. Огурцов, В. Енаки, А. КУхарук, „КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ
КИНЕТИКИ
КАТАЛИТИЧЕСКОГО
РАЗЛОЖЕНИЯ
ПЕРОКСИДА
ВОДОРОДА ПОЛИЯДЕРНЫМИ КАРБОКСИЛАНТЫМИ КОМПЛЕКСАМИ
КОБАЛЬТА И ЖЕЛЕЗА”, Anale Stiintifice ale Univers. de Stat din Moldova
(seria “Stiinte chimico-biologice”),2004, 478
17. Ogurţov I. Ya., Baciu L., „ACTIVAREA OXIGENULUI DE CĂTRE COMPUSUL
[Mn(phen)2(H2O)2]2+“, Anale Stiintifice ale Universitatii de Stat din Moldova (seria
“Stiinte chimico-biologice”), 2004 p. 469
18. Ogurţov I., N. Gorincioi, I. Balan,G. Munteanu ” COMPARATIVE AB INITIO STUDY OF
THE PSEUDO JAHN-TELLER INSTABILITY OF PLANAR D3h CONFIGURATION OF
H3O RADICAL AND H3O+ CATION” Anal. Universităţii de Stat din Moldova, Seria ”Şt.
Chim-biol.”, 2003, p.366-371
19. Ogurtsov I.Ya., Mirzac V.. “STATE OF OXYGEN IN [Co(salen)(py)O2] SYSTEM.
QUANTUM – CHEMICAL STUDIES”. Annals of State University of Moldova. Series
“Chemical – Biological Sciences”, Chişinău, (2003)372 - 378
20. Ogurţov I., Gorincioi N., Baciu L., Balan I. “MODELAREA MECANISMELOR DE
DEHIDROGENARE A CICLOHEXANULUI PE SUPRAFAŢA CATALIZATORILOR
η - Al2O3 – M ( M = Ti, Cr, Mn )”,
Anal. Universităţii de Stat din Moldova, Seria ”Şt.
Chim-biol.”, 2003, p.360-365
GROUP MEMBERS
Head of the Laboratory – Ogurtsov Ivan, Doctor Habilitate of Chemistry, University Professor,
1. Gorinchoi Natalia, Senior Scientist, Doctor of Chemistry
2. Gorbachiov Mihail,. Senior Scientist, Doctor of Chemistry
3. Dobrova Bella, Researcher, Doctor of Chemistry
4. Tihonovschi Andrei, Researcher
5. Balan Iolanta, Researcher
6. Boldyrev Serghei, Senior Scientist, Doctor of Chemistry
7. Arsene Ion, PhD. Student;
8. Cantsir Eugen, PhD. Student;
9. Secara Natalia, PhD. Student