Position:
Lecturer
Department:
Department of Mathematics (DM)
Room:
NB 604
eMail:
Phone:
335
Fax:
335
Research activities:
quantum chemistry, computer science
Availability:

Citations

  • Total citations       55
P. Herich – L. Bučinský – M. Breza – M. Gall – M. Fronc – V. Petříček – J. Kožíšek: Electronic structure of two isostructural “paddle-wheel” complexes: a comparative study.. Acta Crystallographica Section B-Structural Science, no. 6, vol. 74, pp. 681–692, 2018.
  • Number of citations       1
  • Scatena, R. – Guntern, Y.T. – Macchi, P.: Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu3(BTC)2 and Zn3(BTC)2. Journal of the American Chemical Society, no. 23, vol. 141, pp. 9382-9390, 2019.
A. Soroceanu – M. Cazacu – S. Shova – C. Turta – J. Kožíšek – M. Gall – M. Breza – P. Rapta – T. Mac Leod – A. Pombeiro – J. Telser – A. Dobrov – V. Arion: Copper(II) Complexes with Schiff Bases Containing a Disiloxane Unit: Synthesis, Structure, Bonding Features and Catalytic Activity for Aerobic Oxidation of Benzyl Alcohol. European Journal of Inorganic Chemistry, pp. 1458–1474, 2013.
  • Number of citations       25
  • Zhang, G. – Li, L. – Yang, C. – Liu, E. – Golen, J.A. – Rheingold, A.L.: Copper(II) complexes derived from bidentate N,O-ligands for catalytic aerobic oxidation. Inorganic Chemistry Communications, vol. 51, pp. 13-16, 2015.
  • Zhang, G. – Proni, G. – Zhao, S. – Constable, E.C. – Housecroft, C.E. – Neuburger, M. – Zampese, J.A.: Chiral tetranuclear and dinuclear copper(ii) complexes for TEMPO-mediated aerobic oxidation of alcohols: Are four metal centres better than two?. Dalton Transactions, no. 32, vol. 43, pp. 12313-12320, 2014.
  • Guan, J. – Liu, J.: A Copper(II) Schiff base complex immobilized onto SBA-15 silica for selective oxidation of benzyl alcohol. Transition Metal Chemistry, no. 2, vol. 39, pp. 233-238, 2014.
  • Guan, J. – Liu, J.: Bis(8-quinolinolato)copper(II) immobilized onto amino-modified SBA-15 for the selective oxidation of benzyl alcohol. Reaction Kinetics, Mechanisms and Catalysis, no. 2, vol. 111, pp. 751-761, 2014.
  • Freitag, L. – Knecht, S. – Keller, S.F. – Delcey, M.G. – Aquilante, F. – Bondo Pedersen, T. – Lindh, R. – Reiher, M. – González, L.: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry Chemical Physics, no. 22, vol. 17, pp. 14383-14392, 2015.
  • Gaona, M.A. – Montilla, F. – Álvarez, E. – Galindo, A.: Synthesis, characterization and structure of nickel and copper compounds containing ligands derived from keto-enehydrazines and their catalytic application for aerobic oxidation of alcohols. Dalton Transactions, no. 14, vol. 44, pp. 6516-6525, 2015.
  • Chen, T. – Cai, C.: Selective Oxidation of Benzyl Alcohols to Aldehydes with a Salophen Copper(II) Complex and tert-Butyl Hydroperoxide at Room Temperature. Synthetic Communications, no. 11, vol. 45, pp. 1334-1341, 2015.
  • Das, O. – Paine, T.K.: Copper catalysts for aerobic oxidation of alcohols. RSC Green Chemistry, no. 28, vol. 2015-January, pp. 40-69, 2015.
  • Han, S. – Wang, Y.: Synthesis, structural characterization and catalytic oxidation property of schiff base copper(II) complexes. Journal of the Chilean Chemical Society, no. 4, vol. 59, pp. 2753-2755, 2015.
  • Lu, P. – Yu, Y.-H. – Chen, Z.-J. – Hou, G.-F. – Chen, Y.-M. – Ma, D.-S. – Gao, J.-S. – Gong, X.-F.: Syntheses, structures, catalytic and antitumor activities of a series of pyrimidine derivatives coordination complexes. Synthetic Metals, vol. 203, pp. 164-173, 2015.
  • Huidobro-Meezs, I.L. – Segovia-Poncelis, M. – Barquera-Lozada, J.E.: The Role of Bulkiness in Haptotropic Shifts of Metal–Cumulene Complexes. European Journal of Inorganic Chemistry, no. 26, vol. 2016, pp. 4226-4233, 2016.
  • Novak, M.S. – Büchel, G.E. – Keppler, B.K. – Jakupec, M.A.: Biological properties of novel ruthenium- and osmium-nitrosyl complexes with azole heterocycles. Journal of Biological Inorganic Chemistry, no. 3, vol. 21, pp. 347-356, 2016.
  • Castellarin, A. – Zorzet, S. – Bergamo, A. – Sava, G.: Pharmacological activities of ruthenium complexes related to their NO scavenging properties. International Journal of Molecular Sciences, no. 8, vol. 17, 2016.
  • Benferrah, N. – Hammadi, M. – Philouze, C. – Berthiol, F. – Thomas, F.: Copper(II) complex of a Schiff base of dehydroacetic acid: Characterization and aerobic oxidation of benzyl alcohol. Inorganic Chemistry Communications, vol. 72, pp. 17-22, 2016.
  • Clarke, R.M. – Herasymchuk, K. – Storr, T.: Electronic structure elucidation in oxidized metal–salen complexes. Coordination Chemistry Reviews, vol. 352, pp. 67-82, 2017.
  • Antony, R. – Marimuthu, R. – Vishnoi, P. – Murugavel, R.: Ethoxysilane appended M(II) complexes and their SiO2/MCM-41 supported forms as catalysts for efficient oxidation of secondary alcohols. Inorganica Chimica Acta, vol. 469, pp. 173-182, 2018.
  • del Mar Conejo, M. – Cantero, J. – Pastor, A. – Álvarez, E. – Galindo, A.: Synthesis, structure and properties of nickel and copper complexes containing N,O-hydrazone Schiff base ligand. Inorganica Chimica Acta, vol. 470, pp. 113-118, 2018.
  • Chaudhary, N.K. – Mishra, P.: Metal Complexes of a Novel Schiff Base Based on Penicillin: Characterization, Molecular Modeling, and Antibacterial Activity Study. Bioinorganic Chemistry and Applications, no. 6927675, vol. 2017, 2017.
  • Conejo, M.D.M. – Ávila, P. – Álvarez, E. – Galindo, A.: Synthesis and structure of nickel and copper complexes containing the N-allyl-o-hydroxyacetophenoniminato ligand and the application of copper complex as catalyst for aerobic alcohol oxidations. Inorganica Chimica Acta, vol. 455, pp. 638-644, 2017.
  • Racles, C. – Zaltariov, M.-F. – Iacob, M. – Silion, M. – Avadanei, M. – Bargan, A.: Siloxane-based metal–organic frameworks with remarkable catalytic activity in mild environmental photodegradation of azo dyes. Applied Catalysis B: Environmental, vol. 205, pp. 78-92, 2017.
  • do Pim, W.D. – Ribeiro-Santos, T.A. – Jardim, I.S. – de Castro, M.C.M. – Braga, A.H. – do Nascimento, G.M. – Binatti, I. – Stumpf, H.O. – Lorençon, E. – Araujo, M.H. – Pereira, C.L.M.: Bistable copper(II) metallosurfactant as molecular machine for the preparation of hybrid silica-based porous materials. Materials and Design, vol. 160, pp. 876-885, 2018.
  • Mohapatra, R.K. – Das, P.K. – Pradhan, M.K. – Maihub, A.A. – El-ajaily, M.M.: Biological aspects of Schiff base–metal complexes derived from benzaldehydes: an overview. Journal of the Iranian Chemical Society, no. 10, vol. 15, pp. 2193-2227, 2018.
  • Saxena, P. – Murugavel, R.: Bulky 2,6-dibenzhydryl-4-methylphenyl β-diiminato derived complexes of Pd(II) and Cu(II): Efficient catalysts for Suzuki coupling and alcohol oxidation. Journal of Organometallic Chemistry, vol. 868, pp. 76-85, 2018.
  • Mahmoud, W.H. – Mohamed, G.G. – El-Sayed, O.Y.: Coordination compounds of some transition metal ions with new Schiff base ligand derived from dibenzoyl methane. Structural characterization, thermal behavior, molecular structure, antimicrobial, anticancer activity and molecular docking studies. Applied Organometallic Chemistry, no. 2, vol. 32, 2018.
  • Miller, S.A. – Bisset, K.A. – Leadbeater, N.E. – Eddy, N.A.: Catalytic Oxidation of Alcohols Using a 2,2,6,6-Tetramethylpiperidine-N-hydroxyammonium Cation. European Journal of Organic Chemistry, no. 6, vol. 2019, pp. 1413-1417, 2019.
L. Bučinský – G. Büchel – R. Ponec – P. Rapta – M. Breza – J. Kožíšek – M. Gall – S. Biskupič – M. Fronc – K. Schiessl – O. Cuzan – D. Prodius – C. Turta – S. Shova – D. Zajac – V. Arion: On the electronic structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a hypothetical metabolite of the antitumor drug sandidate KP1019: an experimental and DFT study. European Journal of Inorganic Chemistry, pp. 2505–2519, 2013.
  • Number of citations       6
  • Freitag, L. – Knecht, S. – Keller, S.F. – Delcey, M.G. – Aquilante, F. – Bondo Pedersen, T. – Lindh, R. – Reiher, M. – González, L.: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry Chemical Physics, no. 22, vol. 17, pp. 14383-14392, 2015.
  • Oszajca, M. – Mrugała, B. – Brindell, M.: Aqueous behavior and reactivity towards nitric oxide of NAMI-A type complexes bearing bulky N-heterocyclic ligands. Inorganica Chimica Acta, vol. 460, pp. 119-126, 2017.
  • Castellarin, A. – Zorzet, S. – Bergamo, A. – Sava, G.: Pharmacological activities of ruthenium complexes related to their NO scavenging properties. International Journal of Molecular Sciences, no. 8, vol. 17, 2016.
  • Oszajca, M. – Kuliś, E. – Stochel, G. – Brindell, M.: Interaction of the NAMI-A complex with nitric oxide under physiological conditions. New Journal of Chemistry, no. 8, vol. 38, pp. 3386-3394, 2014.
  • Li, H. – Wang, D. – Zhao, X. – Lu, L.-N. – Liu, C. – Gong, L.-D. – Zhao, D.-X. – Yang, Z.-Z.: Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method. Journal of Computational Chemistry, 2018.
  • Li, H. – Wang, D. – Zhao, X. – Lu, L.-N. – Liu, C. – Gong, L.-D. – Zhao, D.-X. – Yang, Z.-Z.: Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method. Journal of Computational Chemistry, no. 10, vol. 40, pp. 1141-1150, 2019.
  • Number of citations       2
  • Stewart, Frederick F.: Phosphazenes. In Organophosphorus Chemistry, Vol 43, pp. 366-412, 2014.
  • Nikovskii, I.A. – Chistyakov, E.M. – Tupikov, A.S.: Phosphazene-Containing Ligands and Complexes on Their Base. Russian Journal of General Chemistry, no. 3, vol. 88, pp. 474-494, 2018.
  • Number of citations       17
  • Khatri, P.K. – Jain, S.L.: Multiple oxo-vanadium schiff base containing cyclotriphosphazene as a robust heterogeneous catalyst for regioselective oxidation of naphthols and phenols to quinones. Catalysis Letters, no. 8, vol. 142, pp. 1020-1025, 2012.
  • Yang, Y.: Metal-ligand coordination in subphthalocyanines and phthalocyanines: DFT, AIM and ELF analyses. Polyhedron, no. 1, vol. 33, pp. 310-318, 2012.
  • Uslu, A. – Güvenaltin, S.: The investigation of structural and thermosensitive properties of new phosphazene derivatives bearing glycol and amino acid. Dalton Transactions, no. 44, vol. 39, pp. 10685-10691, 2010.
  • Uslu, A. – Kiliç, A. – Güvenaltin, Ş.: The investigation of structural and thermosensitive properties of new phosphazene derivative bearing glycol and aminoalcohol. Inorganica Chimica Acta, no. 14, vol. 363, pp. 3721-3726, 2010.
  • Sedaghat, T. – Tarassoli, A. – Mojaddami, A.: New organotin(IV) complexes with a potentially multi-site ligand based on the cyclotriphosphazene platform: Synthesis and spectral studies. Journal of the Iranian Chemical Society, no. 2, vol. 7, pp. 371-375, 2010.
  • Davidson, R.J. – Ainscough, E. – Brodie, A.M. – Harrison, J.A. – Waterland, M.R.: The nature of the phosphazene nitrogen-metal bond: DFT calculations on 2-(Pyridyloxy)cyclophosphazene complexes. European Journal of Inorganic Chemistry, no. 11, pp. 1619-1625, 2010.
  • Baryshnikov, G.V. – Minaev, B.F. – Minaeva, V.A. – Nenajdenko, V.G.: Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach. Journal of Molecular Modeling, no. 10, vol. 19, pp. 4511-4519, 2013.
  • Uslu, A. – Ün, Ş.Ş. – Kiliç, A. – Yilmaz, Ş. – Yuksel, F. – Hacivelioǧlu, F.: The synthesis and characterization of 4-isopropylanilino derivatives of cyclotriphosphazene. Inorganica Chimica Acta, vol. 405, pp. 140-146, 2013.
  • Zoghaib, W.M. – Husband, J. – Soliman, U.A. – Shaaban, I.A. – Mohamed, T.A.: Analysis of UV and vibrational spectra (FT-IR and FT-Raman) of hexachlorocyclotriphosphazene based on normal coordinate analysis, MP2 and DFT calculations. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 105, pp. 446-455, 2013.
  • Turkyilmaz, M. – Genc, F.: Multistep synthesis of phosphazene derivative of chenodeoxycholicacid (CDCA). Phosphorus, Sulfur and Silicon and the Related Elements, no. 11, vol. 189, pp. 1723-1731, 2014.
  • Elmas, Gamze – Okumus, Aytug – Sevinc, Pelin – Kilic, Zeynel – Acik, Leyla – Atalan, Mustafa – Turk, Mustafa – Deniz, Gokberk – Hokelek, Tuncer: Phosphorus-nitrogen compounds. Part 37. Syntheses and structural characterizations, biological activities of mono and bis(4-fluorobenzyl)spirocyclotetraphosphazenes. New Journal of Chemistry, no. 13, vol. 41, pp. 5818-5835, 2017.
  • Stewart, Frederick F.: Phosphazenes. In Organophosphorus Chemistry, Vol 40, pp. 316-355, 2011.
  • Davarcı, D.: Design and construction of one-dimensional coordination polymers based on the dispiro-dipyridyloxy-cyclotriphosphazene ligand. Polyhedron, vol. 146, pp. 99-107, 2018.
  • Nikovskii, I.A. – Chistyakov, E.M. – Tupikov, A.S.: Phosphazene-Containing Ligands and Complexes on Their Base. Russian Journal of General Chemistry, no. 3, vol. 88, pp. 474-494, 2018.
  • Davarcı, D. – Tümay, S.O. – Şenkuytu, E. – Wörle, M. – Zorlu, Y.: New one-dimensional mercury(II) coordination polymers built up from dispiro-dipyridyloxy-cyclotriphosphazene: Structural, thermal and UV–Vis absorption properties. Polyhedron, vol. 161, pp. 104-110, 2019.
  • Davarcı, D. – Şenkuytu, E. – Zorlu, Y.: Mercury(II) coordination polymers based on aniline-substituted tetra pyridyloxy cyclotriphosphazene: Syntheses, characterizations and UV–Vis absorption properties. Polyhedron, no. 114138, vol. 173, 2019.
  • Alkorta, I. – Elguero, J.: Theoretical calculations of the chemical shifts of cyclo[n]phosphazenes for n = 2, 3, 4 and 5 (X2PN)n with X = CH3, F, Cl and Br: the effect of relativistic corrections. Phosphorus, Sulfur and Silicon and the Related Elements, 2019.
M. Gall – M. Breza: On electronic structure of tris(dimethylamino)sulphonium heptafluoro-oxocyclotetraphosphazenate. Journal of Molecular Structure: THEOCHEM, vol. 894, pp. 32–35, 2009.
  • Number of citations       3
  • Naseh, M. – Sedaghat, T. – Tarassoli, A. – Shakerzadeh, E.: DFT studies of ONO Schiff bases, their anions and diorganotin(IV) complexes: Tautomerism, NBO and AIM analysis. Computational and Theoretical Chemistry, vol. 1005, pp. 53-57, 2013.
  • Huidobro-Meezs, Isaac L. – Segovia-Poncelis, Midori – Enrique Barquera-Lozada, Jose: The Role of Bulkiness in Haptotropic Shifts of Metal-Cumulene Complexes. European Journal of Inorganic Chemistry, no. 26, pp. 4226-4233, 2016.
  • Stewart, Frederick F.: Phosphazenes. In Organophosphorus Chemistry, Vol 40, pp. 316-355, 2011.
M. Gall – M. Breza: On the structure of hexahydroxocyclotriphosphazene. Journal of Molecular Structure: THEOCHEM, vol. 861, pp. 33–38, 2008.
  • Number of citations       1
  • Zhang, J. – Zheng, H. – Zhang, T. – Wu, M.: Theoretical study for high-energy-density compounds derived from cyclophosphazene. IV. DFT studies on 1,1-diamino-3,3,5,5,7,7- hexaazidocyclotetraphosphazene and its isomers. International Journal of Molecular Sciences, no. 8, vol. 10, pp. 3502-3516, 2009.
Facebook / Youtube

Facebook / Youtube

RSS