Nos 8-9, Août-Septembre 2007

Tome 52, Nos 8-9,  Août-Septembre 2007

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Professor Victor-Emanuel Sahini

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1. Adina RĂDUCAN, Dumitru OANCEA and Eugen SEGAL

Models for irreversible inactivation in the enzymatic decomposition of hydrogen peroxide and their kinetic treatment by means of graphs

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Key words: catalase inactivation, kinetic modelling, graph theory

2. Mihaela PUIU, Valentin MUNTEAN and Dumitru OANCEA

Modeling kinetic limitations of acetylene detonation

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Key words: acetylene detonation, Chapman-Jouguet model, ZND model

3. Mirela ENACHE, Daniela BULCU, Iuliana ŞERBĂNESCU and Elena VOLANSCHI

Interaction of actinomycin D with anionic surfactant, sodium dodecyl sulphate: spectral and electrochemical investigations

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Key words: anticancer drugs, actinomycin D, surfactant, spectral and electrochemical methods

4. Aurica VÂRLAN, Sorana IONESCU, Soong-Hyuck SUH and Mihaela HILLEBRAND

Modelling of the electrochemical reduction behaviour of some dibenz[b,e]-thiepinosulphones by the DFT method

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Key words: thiepinonsulphones, reduction behaviour, DFT

5. Valentina CHIOSA, Mihaela MANEA, Ioana STĂNCULESCU and Cristina MANDRAVEL

IR spectral study on nature of 2-pyridine aldoxime methyl chloride interaction with some sterols. II. Cholestanol

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Key words: FTIR spectral study, 2-pyridine aldoxime methyl chloride, cholinesterase reactivator, cholestanol, hydrogen bonded complex

6. Minodora LECA, Lelian CIOROIANU, Gabriela CIOROIANU, Gabriela DAMIAN, Cătălina COSTEA and Ana Maria MATEI

Aqueous ecological intumescent fire retardant coatings for multifunctional applications. 1. Preparation and characterization

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Key words: intumescent fire retardant coatings, passive fire protection, expanding indices, char aspect, rheological behaviour

7. Ruxandra GHEORGHE, Jean-Pierre COSTES, Sergiu SHOVA and Marius ANDRUH

Unexpected replacement of Gd(III) and Hg(II) from an oxygen binding set leading to a heterometallic Cu(II)-Hg(II) 1-D coordination polymer

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Key words: mixed metal Gd(III)/Hg(II) complexes; coordination polymers; thiocyanato bridges


Theoretical study of DHEAS: the electronic properties of a complex between DHEAS and serotonin by comparative calculations HF and DFT

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Key words: DHEAS, Serotonin, Ab initio, DFT, NBO

9. Niculae I. IONESCU, Monica CĂLDĂRARU, Cristian HORNOIU and Cornel MUNTEANU

Overall activation energy of methanol oxidation in oscillatory regime

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Key words: Oscillations activation energy, methanol oxidation

10. Marieta BALCAN, Dan F. ANGHEL, Dan Donescu and Valerică RAICU

The retention behavior of ethoxylated nonionic surfactants in reversed-phase high performance liquid chromatographic systems

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Key words: nonionic ethoxylated surfactants, reversed-phase liquid chromatography, hydro-organic mobile phase, molar refraction, dielectric constant

11. Dan F. ANGHEL, Doina M. MIHAI, Gabriela STÎNGĂ, Alina IOVESCU, Adriana BĂRAN and Regine Von KLITZING

A study upon interaction of dodecylpyridinium chloride with sodium dextran sulfate

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Key words: cationic surfactant, surfactant-polymer interaction, solid-state surfactant-selective electrode

12. Paul Gabriel ANOAICA, Emilia AMZOI and Costinel I. LEPĂDATU

The hierarchy of the molecular descriptors and the ligand-receptor interaction

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Key words: QSAR, electronegativity, hardness, OMO – UMO quantum states, fingerprint descriptors, CADD

13. Viorel CHIHAIA, Godehard SUTMANN, Chang-Sup LEE and Soong-Hyuck SUH

Divergence-free description for molecular rotation in Cartesian coordinates: the axis-rotation formula and some its applications to computational chemistry

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Key words: axis-rotation formula; rigid-body system; axis-rotation operator; symmetry operator


Silatropic migration in (1-trimethylsilylindenyl)(indenyl) dimethylsilane, bis(1-trimethyl-silylindenyl)dimethylsilane and related compounds

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Key words: bis(indenyl)silane, silatropic migration, molecular structure, B3LYP/6-31G(d) DFT calculations, AM1 semiempirical calculations

15. Dan RUSU, Cora CRĂCIUN, Mariana RUSU, Adrian PĂTRUŢ and Leontin DAVID

Complexes of the trilacunary Keggin arseno(V)polyoxotungstate with iron(III), cobalt(II) and nickel(II)

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Key words: polyoxometalate, metal cluster, FT-IR spectroscopy, EPR spectroscopy, paramagnetism

16. Ossi HOROVITZ, Delia GLIGOR and Ionel Cătălin POPESCU

Correlations between electrochemical activity of phenothiazine derivatives modified graphite electrodes and some structural and molecular characteristics

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Key words: phenothiazine derivatives, modified electrodes, MO calculations

17. Maria MRACEC, Ana BOROTA, Ramona RAD, Liliana OSTOPOVICI and Mircea MRACEC

QSAR analysis of a series of non-imidazolic derivatives acting on the histamine H3 receptor

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Key words: QSAR, MLR, AM1, H3 histamine receptor, disubstituted pyrrolidinic derivatives

18. Liliana OSTOPOVICI, Ramona RAD, Ana BOROTA, Maria MRACEC and Mircea MRACEC

Conformational analysis with AMBER and AM1 methods of a partial agonist, (R)-2-[(4-phenylbutylamino)-
methyl]-chroman-7-ol active on the dopaminic D2 receptor

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Key words: conformational analysis, D2 receptor, AM1 rotation barrier

19. Ramona RAD, Maria MRACEC, Liliana OSTOPOVICI, Ana BOROTA and Mircea MRACEC

QSAR study for a series of imidazo[1,5-a]-quinoxaline and pyrazolo[1,5-c]quinazoline derivatives acting on GABAA/benzodiazepine receptor

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Key words: GABAA/benzodiazepine receptor, quinoxaline and quinazoline derivatives, MTD, MLR

20. Ramona RAD, Maria MRACEC, Mircea MRACEC and Tudor OPREA

The privilege structures hypothesis for G proteincoupled receptors – some preliminary results

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Key words: cheminformatics, drug design, database, GPCR, privileged structures

21. Mihaela SCHULTZ, Maria MRACEC, Eugen SISU and Mircea MRACEC

AM1 conformational analysis of the (3S,5R,6R)-6-acetylamidodopenicillanic acid

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Key words: (3S,5R,6R)-6-acetylamidopenicillanic acid, conformational analysis, steric and electronic properties, AM1

22. Cristian NEANU, Anca LASCU and Carol CSUNDERLIK

Synthesis of benzylidene acetals of N-acetyl-Nmethyl glucamine

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Key words: aminoalditols, pseudoceramides, flash chromatography, glucosamine

23. Geta DAVID, Bogdan C. SIMIONESCU and Cristofor I. SIMIONESCU

Synthesis of polymer supported–transition metal catalysts for olefin epoxidation

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Key words: metal-polymer, polymer supported manganese catalyst, moleculary imprinting polymers

24. Constantin I. CHIRIAC, Marioara NECHIFOR and Fulga TANASĂ

Formamide, a novel challenging reagent for the direct synthesis of non-N-substituted cyclic imides

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Key words: formamide, direct synthesis, cyclic imides

25. Aurica FARCAŞ and Valeria HARABAGIU

Synthesis and characterization of a new conjugated polyazomethine

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Key words: Schiff base, rotaxane architecture, supramolecular chemistry, β-cyclodextrin

26. Camelia HULUBEI, Elena HAMCIUC and Maria BRUMĂ

New imide type polymers based on Epiclon

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Key words: alicyclic dianhydride, epiclon, thermostable polymers, solubility

27. Mariana Viorica BOGĂŢIAN, Mircea VÎNĂTORU, Gheorghe BOGĂŢIAN, Demetra NUŢĂ, Filip CHIRALEU, Valentin CÂMPEANU and Călin DELEANU

Pyrylium salts with long alkyl substituents and derived pyridinium salts having a terminal free amino group

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Key words: pyrylium perchlorates, pyridinium salts, CMC

28. Valerian DRĂGUŢAN and Francis VERPOORT

Immobilized ruthenium complexes bearing N,O-bidentate ligands

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Key words: N,O-bidentate ligands, immobilized Ru complexes, Schiff-base, ring-closing metathesis, Kharasch addition, enol-ester, atom transfer radical polymerization

29. Violeta PURCAR, Dan DONESCU, Marius GHIUREA, Cristina Lavinia NISTOR and Cristian PETCU

Silver nanodispersions in organic-inorganic filmogene hybrids

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Key words: sol-gel process, cationic dyes, colloidal silver, hybrid materials, nanoparticles