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Research Activities top

Laboratory of Quantum Chemistry and Molecular Structure (Dr. Marilena Vasilescu) is mostly concerned with studies of electronic structure of new compounds, molecular conformation and reactivity of molecules and free radicals.
Subjects approached:
- Lattice-theory axiomatics of quantum mechanics;
- Quantum chemical calculations regarding the structure and properties of molecules in ground and excitated states; vibronic effect: Jahn-Teller and pseudo Jahn-Teller effect;
- Quantum chemical calculations regarding the structure and properties of the active sites and their catalytic effects in dehydrogenation and dehydration reactions;
- Monte Carlo calculations regarding ferro- and antiferromagnetic properties of pure solid state systems as well as of the nanocomposite materials;
- Structure and dynamics of self assembled systems: micelles, liquid crystals, nanomaterials (mesoporous silica and alumina, surfactant-stabilized gold nanoparticles);
- Structure of solid materials: luminophores, layered compounds;
- Intermolecular interactions in solutions and interactions of molecules with solid surfaces;
Experimental methods: EPR, fluorescence, IR and UV-Vis, TPD, TPR and magnetic measurements.

Research Team top

Dr. Marilena Vasilescu - Head of the laboratory
Dr. Agneta Caragheorghopol
Dr. Gabriel Munteanu
Rodica Bandula
Dr. Florin Nita
Dr. Florenta Savonea
Dr. Daniel Angelescu
Dr. Gabriela Ionita
Dr. Radu Socoteanu
Dr. Mariana Voicescu
Dr. Andrei Jelea
Dan Caragheorgheopol
Adina Latus
Elena Balan
Mircea Balan
Daniel Stefanescu

International Projects and Scientific Collaborations top

2004

- Cooperation agreement with Institute of Materials Chemistry of Tampere University of Technology
Topic: "Dynamics of fast processes: from solutions to self-assemblies, studied by spectrophotometric techniques
Duration: 2002-2004.
Romanian part coordinator: Dr. Marilena Vasilescu
Finland part coordinator: Prof. Dr. Helge Lemmetyinen

- Cooperation agreement with Institute of Physical Chemistry Academy of Sciences of the Czech Republic
Topic: Development of New Types of Mesoprous Alumina
Duration: 2004-2005
Romanian part coordinator: Dr. Agneta Caragheorgheopol
Czech part coordinator: Dr. Jiri Cejka

- Cooperation agreement with Department of Physical Chemistry at the University of Uppsala (Sweden)
Topic: Dynamics and Structure of Reverse Micelles Using Fluorescence Probe, Spin Probe and Dynamic Light Scattering Techniques
Duration: 1995-2005.
Romanian part coordinator: Dr. Marilena Vasilescu
Sweden part coordinator: Prof. Dr. Mats Almgren

- Cooperation agreement with Institute of Catalysis and Surface Chemistry of Polish Academy of Science
Topic: Structural Studies on Mesoporous Oxides
Duration: 2003-2005.
Romanian part coordinator: Dr. Agneta Caragheorgeopol
Polish part coordinator: Dr.Miroslaw Derewinski

- Cooperation agreement with the Institute of Catalysis, Sofia, Bulgaria
Topic: "Structure and properties of the rock salt oxide solid solutions as precursors of catalysts with controlled reactivity and selectivity"
Duration: 2003-2006
Romanian part coordinator: Dr. Gabriel Munteanu
Bulgarian part coordinator: Ass. Prof. Tzonka Mineva

- Cooperation agreement with the Institute of Catalysis, Sofia, Bulgaria
Topic: "Nanostructured gold catalysts supported on ceria and ceria modified by other lanthanides: Characterization by TPR and magnetic measurements."
Duration: 2008-2010
Romanian part coordinator: Dr. Gabriel Munteanu
Bulgarian part coordinator: Dr. Lyuba Ilieva

- Cooperation agreement with the Institute of Chemistry, Kishinew, Moldavia
Topic: "Simulation of the physico-chemical processes in agreement to the quanto-chemical calculations and experimental data"
Duration: 2000-2004
Romanian part coordinator: Dr. Gabriel Munteanu
Moldavian part coordinator: Prof. Ioan Ogurtsov

- Cooperation agreement with the Institute of Organic Synthesis, Riga, Latvia
Topic: "The catalytic effect of some transition metal oxides on the dehydration and dehydrogenation of alcohols"
Duration: 2001-2004
Romanian part coordinator: Dr. Gabriel Munteanu
Latvian part coordinator: Dr. Ludmila Leite

- European Science Foundation Network "Superparamagnetic complex materials in life sciences and biotechnology"
Topic: "Modeling of nanostructured magnetic nanocompozite materials"
Duration: 2003 - 2007
Coordinator: dr. Ivan Nedkov - Institute of Electronics, Sofia, Bulgaria
Romanian coordinator - dr. Gabriel Munteanu

National granted projectstop


Study of the structure and properties of the tetrapyrrolic meso-substituted compounds with biomedical applications
Grant project no.1238 /2005 - 2007 funded by CNCSIS - Romania.
Coordinator: dr. Marilena Vasilescu

Monte Carlo calculations regarding the evaluation of the magnetic properties of the 'core-shell' type nanocomposite materials
Grant project nr. / 2005 - 2006 funded by Romanian Academy.
Coordinator: dr. Gabriel Munteanu

Organic/inorganic hybride nanocomposites. An EPR study of the synthesis, products and post-synthesis treatments using spin-labeled components
Grant project nr. / 2005 - 2006 funded by Romanian Academy.
Coordinator: dr. Agneta Caragheorgheopol

Gold nanoparticles protected by a ligand monolayer studied by EPR and fluorescence spectroscopy of the marked ligands
Grant project no.1308 /2003 - 2005 funded by CNCSIS - Romania.
Coordinator: dr. Agneta Caragheorgheopol

Structure and properties of NiO-CoO-MgO solid solutions, catalysts precursors with controlled activity and selectivity
Grant project no.1528 /2003 - 2005 funded by CNCSIS - Romania.
Coordinator: dr. Gabriel Munteanu

EPR study on the synthesis mechanism of the mesoporous materials using cyclodextrines as forming agent
Grant project no.147 /2004 - 2005 funded by CNCSIS - Romania.
Coordinator: dr. Gabriela Elena Ionita

Publicationstop


Books

A. Caragheorgheopol, H. Caldararu
EPR Spin-labelling and Spin Probe Studies of Self-assembled Systems in Specialist Periodical Reports: Electron Paramagnetic Resonace
Royal Society of Chemistry, Cambridge, vol. 17, p. 205, 2000.

G. Munteanu, N. Stanica
Modelling of the Magnetic Properties of the Nanocomposite Materials by Monte Carlo Simulations, p. 193-211
in NANOscale Magnetic Oxides and Bio-Word
edited by I. Nedkov and Ph. Tailhades
HERON PRESS SCIENCE SERIES / EUROPEAN SCIENCE FOUNDATION
Heron Press - Sofia - 2004

Published papers

2003

Marilena Vasilescu, T. Constantinescu, Mariana Voicescu, H. Lemmetyiren, E. Vuorima
Spectrophotometric Study of Luminol in Dimethyl sulfoxide Potassium hydroxide
J.Fluorescence, 13 (2003) 315-322.

D. Angelescu, Per Linse
Monte Carlo Simulation of the Mean Force between Two like-charged Macroions with Simple 1:3 s Salt Added
Langmuir, 19 (2003)9661-9668.

H. Caldararu, Agneta Caragheorgheopol, Florenta Savonea, D.J. Macquarie, B.C. Gilbert
A Spin Probe study of Mesoporous silica formation via a Neutral Templating Route
J.Phys.Chem., 107 (2003) 6032-6038.

Horia Caldararu, Agneta Caragheorgheopol, Marilena Vasilescu, Rodica Bandula
Molecular Probe Techniques in the Study of Colloidal Systems
Analele Universitatii Bucuresti-Chimie, Anul XII (serie noua), vol.I-II (2003) 173-182.

D. Angelescu, Marilena Vasilescu, H. Caldararu, Agneta Caragheorgheopol, A. Khan
The Aluminium Salt Effect on the Structure of Isotropic Sodium Dodecyl Sulphate Micellar Phase
Annals of West University of Timisoara Series Chemistry 12 (2003) 829-836.

Carmen Topala, I. Baciu, V. Meltzer, Gabriela Ionita, C. Draghici
Caracterizarea unor fluoro-fenil-colesteril-carbamati si interactia lor cu ciclodextrinele
Revista de Chimie, 54 (2003) 402-405.

Sorana Ionescu, I. Chiorescu, Mihaela Hillebrand
Theoretical Study on Non-radiative deactivation Pathways for Some Heterocyclic Compounds. I. Pyrrolyl-izoxazole derivatives
J.Mol.Struc-Theochem, 630 (2003) 125-133.

Sorana Ionescu, Mihaela Hillebrand
Theoretical Study of the Excited States of 3-Phenyl- and 3-Theophenyl-coumarins
Chem.Phys., 293 (2003) 53-64.

Sorana Ionescu, Mihaela Hillebrand
Theoretical Study of the excited state properties of 4-acetyldiphenylsulfide
Analele Universitatii din Bucuresti-Chimie, vol.I-II (2003) 203-210.

I.C. Covaci, P. Ionita, M.T. Caproiu, R. Socoteanu, T. Constantinescu, A.T. Balaban
1,3-bis(2,4,6-trinitrophenylaminooxy)propane and its 4-cyano-2,6-dinitrophenyl Congener: Synthesis and Properties
Central European Science Journals, 1 (2003) 57-68.

Gabriela Ionita, P. Ionita
A New Crown Compound with Multifunctional Capabilities
J. Incl. Phenom. Macrocycl. Chem., 45 (2003) 79-82.

Gabriela Ionita, Carmen Postolache, Cristina Tilimpea, Diana Dinu, V.Em.Sahini
Thermal induced conformational modifications of protein structure studied by planar chromatography and electrophoresis
J.Plan.Chromatogr. - Modern TLC, 16 (2003) 308-310.

T. Constantinescu, P. Ionita, I. Chiorescu, Gabriela Ionita
Hydrazy, nitronyl- and imino-nitroxides:synthesis, properties and reaction with nitric oxide and nitrogen dioxide
Central Eur.J.Chem. 1 (2003) 465-77.

Mihaela Jitianu, M. Zaharescu, M. Bălăsoiu, A. Jitianu
The Sol-Gel Route in Synthesis of Cr(III)-Containing clays. Comparison between Mg(II) and Ni(II)
J. Sol-Gel. Sci & Technol. 26 (2003) 217-221.

I.C.Covaci, P. Ionita, M.T. Caproiu, R. Socoteanu, T. Constantinescu, A.T. Balaban
1,3- bis (2,4,6-trinitrophenylaminooxy)propane and its 4-cyano-2,6-dinitrophenil Congener: Synthesis and Properties., Central European Journal of Chemistry,1, (2003), 57-68.

M. Bem, M. T. Caproiu, M. Vasilescu, M. Tudose, R. Socoteanu, A. Nicola,T. Constantine$ Synthesis of New Fluorescent Derivatives of 1,7,10,16-Tetraoxa-4,13- Diazacyclooctadecane (Kriptofix 22)
Rev.Roum.Chim., 48, (2003), 709-715.

Ivan Ogurtsov, Natalia Gorinchoy, Iolanta Balan, Gabriel Munteanu
Comparative ab initio Study of the Pseudo Jahn-Teller Instability of Planar D3h Configuration of H3O. radical and H3O+ cation
Analele Stiintifice ale Universitătii din Moldova, Chisinău, 366, 2003.

G. Munteanu, P. Budrugeac, L. Ilieva, T. Tabakova, D. Andreeva, E. Segal,
Kinetics of Temperature Programmed Reduction of Fe3O4 Promoted with Copper: Application of Isoconversional Methods.
Journal of Materials Science, 38 (2003) 1995-2000.

Ivan Ogurtsov, Iolanta Balan, Natalia Gorinchoy, Gabriel Munteanu
The D2H versus D2D nuclear symmetry competition in the CnH4 molecules (n=2, 3, 4, 5). Pseudo Jahn-Teller approach
Annals of West University of Timisoara, 12 (3) (2003) 1233-1242.

2004

Agneta Caragheorgheopol, Horia Caldararu, Marilena Vasilescu, Ali Khan, Daniel Angelescu, Nadezhda Zilkova, Jiri Cejka
Structural Characterization of Micellar Aggregates in Sodium Dodecyl Sulfate/ Aluminum Nitrate/ Urea/ Water System in the Synthesis of Mesoporous Alumina
J.Phys.Chem., 108 (2004) 7735-7743.

Helen Wellsted, Esther Sitsen, Agneta Caragheorgheopol, Victor Chechik
Polydisperse composition of mixed mono layer-protected spin-labeled Au nanoparticles
Analytical Chemistry, 76 (2004) 2010-2016.

Victor Chechik, Hellen J. Wellsted, Alexander Korte, Bruce C. Gilbert, Horia Caldararu, Petre Ionita , Agneta Caragheorgheopol
Spin-labelled Au Nanoparticles
Faraday Discussions, 1 (2004) 279-291.

Marilena Vasilescu, D. Angelescu, H. Caldararu, M. Almgren, A. Khan
Fluorescence Study of the Effect of Aluminium Salt on the Sodium Dodecyl Sulphate aggregates
Colloid and Surfaces, A. Physicochem. Eng., 235 (2004) 57-64.

Daniel Angelescu, Horia Caldararu, Ali Khan
Some observations on the effect of the trivalent counterion Al3+ to the self-assembly of sodium dodecyl sulphate in water
Colloids and Surfaces A: Physicochem. Eng. Aspects, 245 (2004) 49-60.

G.M.Dykes, D.K.Smith, Agneta Caragheorgheopol
NMR and ESR investigations of the interaction between a carboxylic acid and an amine at the focal point of L-lysine based dendritic branches
Org.Biomol.Chem., 2 (2004) 922-927.

Marilena Vasilescu, Mariana Voicescu, H. Lemmetyinen
Steady-state and time-resolved fluorescence of luminol in different solvent mixtures
Rev. Roum. Chim. 49 (2004) 841.

Marilena Vasilescu, Rodica Bandula, F. Dumitrascu, C. Draghici, H. Lemmetyinen
Spectroscopic Properties of the Fluorescent Mesoionic Oxazolo[3,2-b]pyridazin-2-one in Solution and Solid State
Rev. Roum. Chim., 49 (2004) in press.

Florin Nita, Alberto Pimpinelli
Scaling and crossovers in nano-island decay : a kinetic Monte Carlo study
Surface Science 551 (2004) 31 - 38.

Amalia Hristea, Laura Muresan, E. Indrea, Marilena Vasilescu, E.-J. Popovici
Yttrium tantalate - based phosphors for x-ray intensifying screen
SPIE (Bellingham, USA) Proceeding Series, vol.5581, 2004.

Laura Muresan, E.-J. Popovici, Amalia Hristea, E. Indrea , Marilena Vasilescu
Studies on the synthesis of terbium activated gadolinium oxysulphide phosphors
SPIE (Bellingham, USA) Proceeding series, vol.5581, 2004.

V. Fruth, M. Popa, D. Berger, C. Ionica, Mihaela Jitianu
Phase investigation in the Antimony doped Bi2O3 system
Journal of the European Ceramic Society 24(6), (2004) 1295-1299.

Al. Ivanov
Fock Theories and Quantum Logics
International Jounal of Theoretical Physics, 43 (2004) 77 - 87.

L. Leite, V. Stonkus , L. Ilieva, D. Andreeva, L. Plyasova , J.W. Sobczak, S. Ionescu, G. Munteanu
Active phases of supported cobalt catalysts for 2,3-dihydrofuran synthesis,
Journal of Molecular Catalysis A: Chemical, 215 (2004), 95.

N. Stanica, F. Cimpoesu, G. Dobrescu, V. Chihaia, L. Patron, G. Munteanu, C. G. Bostan
A Monte Carlo Simulation of Magnetic Ordering in Ising Cubic Ferrospinels
J. Theo. Comput. Chem., 3 (2004) 179-187.

G. Munteanu, L. Ilieva, R. Nedyalkova, D. Andreeva
Influence of Gold on the Reduction Behaviour of Au-V2O5/CeO2 Catalytic Systems: TPR and Kinetic Parameters
Applied Catalysis A: General, 227 (2004) 31-40.

2005

G. Ionita, R. Socoteanu, F. Savonea
ATR/FTIR Study on Silica Prepared Using Cyclodextrine and Urea as Template
Rev.Roum.Chim., (2005), accepted, in press.



Ph.D. Thesis

Mihalea Jitianu

Structuri de tip hidrotalcit-precursori de compusi oxidici
Univeritatea Bucuresti, 2002, conducator: Dr.Maria Zaharescu

Florin Nita

Corelatii intre proprietatile magnetice si spectrale ale oxidului de magneziu dopat cu unele metale tranzitionale
Univeritatea Bucuresti, 2002, conducator: Prof. Athanasie Trutia

Radu Socoteanu

Structura, proprietatile si aplicatiile unor compusi de tip porfirinic
Universitatea Bucuresti, 2003, conducator: Prof. Constantin Patroescu

Daniel Angelescu

Studiul structural al sistemelor coloidale in prezenta ionilor multivalenti si a polielectrolitilor prin metode fizico-chimice
Universitatea Bucuresti, 2004, conducator: Dr. Horia Caldararu/ Prof. Victor Em. Sahini.

Sorana Ionescu

Contributii la studiul structurii electronice si proprietatilor de emise ale unor heterocicli aromatici
Universitatea Bucuresti, 2004, conducator: Prof. Mihaela Hillebrand

Mariana Voicescu

Studii de chemiluminescenta si fluorescenta pe sisteme implicate in stres oxidativ
Universitatea Politehnica Bucuresti, 2004, conducator: Prof. Aurelia Meghea.

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