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 Laboratory Quantum and Computational Chemistry
Director: Sigalas P. Michael
  Stuff Members
Karafiloglou Padeleimon Professor
Sigalas P. Michael Professor
Karamanis Panaghiotis Assist. Professor
Tsiamis Chris Emeritus Professor
Research Areas
  • Investigation of the structural, electronic, energetic and spectroscopic properties of transition metal coordination and organometallic compounds using electronic structure calculation methods.
  • Exploring chemical reactivity and reaction mechanisms in catalytic processes. Design of molecules with expected catalytic and biological properties.
  • Molecular modeling
  • Development of educational software and multimedia material
  • Application of new educational technologies in chemistry teaching
    Laboratory Equipment

    HP Unix workstation

    PC Intel based

     Selected Publications
    1. N. D. Charistos, A.G. Papadopoulos, M.P. Sigalas 
    "Interpretation of Electron Delocalization in Benzene, Cyclobutadiene, and Borazine Based on Visualization of Individual Molecular Orbital Contributions to the Induced Magnetic Field", J. Phys. Chem. A,  DOI:,  10.1021/jp411410r, (2014)
    2. M. Lalia-Kantouri, C.D. Papadopoulos, A.G. Hatzidimitriou, M.P. Sigalas, M. Quiros, S. Skoulika 
    "Different geometries of novel cobalt(II) compounds with 2-hydroxy-benzophenones and neocuproine: Crystal and molecular structures of [Co(2-hydroxy-benzophenone)2(neoc)], [Co(2-hydroxy-4-methoxybenzophenone)(neoc)Br] and [Co(neoc)Br-2]•CH3OH•H2O ", Polyhedron, 52, 1306-1316, (2013)
    3. I. Papazoglou, P.J. Cox, A.G. Papadopoulos, M.P. Sigalas, P. Aslanidis 
    "Copper(I) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics ", Dalton Trans., 42, 2755-2764 , (2013)
    4. M. Stylianou, V.A. Nikolakis, G.I. Chilas, J.T. Jakusch, T. Vaimakis, T. Kiss, M.P. Sigalas, A.D. Keramidas, T.A. Kabanos 
    "Molybdenum(VI) Coordination Chemistry of the N,N-Disubstituted Bis(hydroxylamido)-1,3,5-triazine Ligand, H(2)bihyat. Water-Assisted Activation of the Mo-VI=O Bond and Reversible Dimerization of cis-[(MoO2)-O-VI(bihyat)] to [(Mo2O4)-O-VI(bihyat)(2)(H2O)(2)] ", Inorg. Chem., 51, 13138-13147 , (2012)
    5. S.A.M Dowling-Mitchell, W. Henderson, E.R.T. Tiekink, J. Petrakopoulou, M.P. Sigalas  
    "Cis-Trans Ring Substituent Isomerism in Cyano-Substituted Metallathietane-3,3-dioxide Complexes of Platinum(II) and Palladium(II) ", Organomet., 31, 4662-4669 , (2012)
    6. A.G. Papadopoulos, N.D. Charistos, M.P. Sigalas 
    "Aromaticity Variation in BN Substituted Triphenylene: A Theoretical Study ", AIP Conference Proceedings. ICCMSE 2009, 1504, 1223-1226 , (2012)
    7. L.D. Antonoglou, N.D. Charistos, M.P. Sigalas 
    "Design, development and implementation of a technology enhanced hybrid course on molecular symmetry: Students' outcomes and attitudes ", Chem. Edu. Res. Pract. Eur., 12, 454-468 , (2011)
    8. N. Nenadis and M.P. Sigalas 
    "“A DFT study on the radical scavenging potential of selected natural 3',4'-dihydroxy aurones", Food. Res. Int., 44, 114-120, (2011)
    9. C.D. Papadopoulos, A.G. Hatzidimitriou, M. Quiros, M.P. Sigalas and M. Lalia-Kantouri 
    "Synthesis, characterization, thermal and theoretical studies of cobalt(II) addition compounds with 2-hydroxy-phenones and -diimines. Crystal and molecular structures of [Co(2-hydroxy-benzophenone)2(bipy)]. 2-hydroxy-benzophenoneH and [Co(2-hydroxy-benzophenone)2(phen)]", Polyhedron, 30, 486-496, (2011)
    10. A.G. Papadopoulos and M.P. Sigalas 
    "Theoretical Study of Hydrogen Bond Interactions of Fluvastatin with iota-Carrageenan and lambda-Carrageenan", J. Mol. Mod., 17, 1669-1678, (2011)
    11. P. Papanikolaou , P. Karafiloglou  
    "Investigating Sigma Bonds in an Electric Ffield from the Pauling' s Perspective: The Behavior of Cl-X and H-X (X=C,Si) Bonds ", Theor. Chem. Accounts , DOI:, -, (2010)
    12. J.T. Tsalavoutis and M.P. Sigalas 
    "Density Functional Investigation and Bonding Analysis of Pentacoordinated Iron Complexes with Mixed Cyano and Carbonyl Ligands", J. Comput. Chem., 31, 1969-1978, (2010)
    13. P. Karafiloglou  
    "An Efficient Generalized Polyelectron Population Analysis in Orbital Spaces: The Hole-Expansion Methodology", J. Chem. Phys., 130, 164103, (2009)
    14. P. Karafiloglou  
    "Extracting Covalent and Ionic structures from Usual Delocalized Wave Functions: The Electron-Expansion Methodology", J. Chem. Phys, 130, 8839, (2008)
    15. Miras, HN; Stone, DJ; McInnes, EJL; Raptis, RG; Baran, P; Chilas, GI; Sigalas, MP; Kabanos, TA; Cronin, L  
    "Solution identification and solid state characterisation of a heterometallic polyoxometalate {Mo11V7}: [MoVI11VV5)-V- (VIV2O52)(9-SO3)]7-", Chem. Comm.,  , 4703, (2008)
    16. Nenadis, N; Sigalas, MP 
    "A DFT Study on the Radical Scavenging Activity of Maritimetin and Related Aurones", J. Phys. Chem., A, 112, 12196, (2008)
    17. Nikolakis, VA; Tsalavoutis, JT; Stylianou, M; Evgeniou, E; Jakusch, T; Melman, A; Sigalas, MP; Kiss, T; Keramidas, AD; Kabanos, TA  
    "Vanadium(V) Compounds with the Bis-(hydroxylamino)-1,3,5-triazine Ligand, Hbihyat: Synthetic, Structural, and Physical Studies of [VO(bihyat] and of the Enhanced Hydrolytic Stability Species cis-[VO(bihyat)]", Inorg. Chem., 47, 11698, (2008)
    18. L. D. Antonoglou, N. D. Charistos and M. P. Sigalas 
    "Design of Molecular Visualization Educational Software for Chemistry Learning", in “Leading-Edge Educational Technology”, Nova Publishers,  , Chapt 5, (2008)
    19. P. Karafiloglou, P. Papanikolaou  
    "The Role of Ionic Structures in the Response of a Non-Polar Molecule to an Electric Field", Chem. Phys., 342, 288, (2007)
    20. Kapakoglou, NI; Panagiotis, BI; Kazianis, SE; Drouza, C; Manos, MJ; Sigalas, MP; Keramidas, AD; Kabanos, TA 
    "Polyoxomolybdenum(V/VI)-sulfite compounds: Synthesis, structural, and physical studies", Inorg. Chem., 46, 6002, (2007)
    21. Karavas, E; Georgarakis, E; Sigalas, MP; Avgoustakis, K; Bikiaris, D 
    "Investigation of the release mechanism of a sparingly water-soluble drug from solid dispersions in hydrophilic carriers based on physical state of drug, particle size distribution and drug-polymer interactions", Europ. J. Pharm Biopharm., 66, 334, (2007)
    22. Teberekidis, VI; Sigalas, MP 
    "Theoretical study of hydrogen bond interactions of felodipine with polyvinylpyrrolidone and polyethyleneglycol", J. Mol. Struct.- Theochem, 803, 29, (2007)
    23. V. I. eberekidis and . P. Sigalas 
    "Ab initio and density functional theory study of the hydrogen bonded pyridine - H2S complex", Rec. Progr.Compu. Sc. and Eng., 7A-B, 1523, (2006)
    24. P. Karafiloglou , R.D. Harcourt  
    "Aspects of Three-Electron Two-Centre, Four-Electron Three-Centre and Six-Electron Five-Centre Bonding in Cycloimmonium Ylides", J. Mol. Structure (Theochem), 729, 155, (2005)
    25. V. I.Teberekidis, M. P. Sigalas 
    "Ab initio and density functional study of substituent effects in halogenated cations of alkenes.", Tetrahedron, 61, 3967, (2005)
    26. N. D Charistos, C.. sipis and . P. Sigalas 
    "3D olecular Symmetry Shockwave: Three-dimensional Perception of Molecular Symmetry", J. Chem. Educ., 82, 1741, (2005)
    27. . N. iras, R. G. Raptis, N. Lalioti, . P. Sigalas, P. Baran and . . abanos 
    " Novel Series of Vanadium-Sulfite Polyoxometalates: Synthesis, Structural and Physical Studies", Chem.-ur. J., 10, 1, (2005)
    28. G. D. Triantafillou, E. L. Tolis, A. Terzis, Y. Deligiannakis, C. P. Raptopoulou, . P. Sigalas and T. A. Kabanos 
    "Momeric oxovanadium(IV) compounds of the general formula cis-[VIV(=O)(X)(L-NN)2]+/0 {X = OH-, Cl-, SO42- and L-NN = 2,2 '-Bipyridine (Bipy) or 4,4 '-disubstituted bipy}", Inorg. Chem., 43, 79, (2004)
    29. .D. Charistos, C.A. Tsipis, M.P. Sigalas 
    "3DNormalModes Shockwave. Three Dimensional Perception of Molecular Normal Modes on the Web", J. Chem. Educ., 81, 1231, (2004)
    30. P. Karafiloglou , C. Panos  
    "Order of Coulomb and Fermi pairs: application in a -system", Chem. Phys. Lett., 389, 400, (2004)
    31. P. Karafiloglou  
    "Looking at Chemical Bonding from Coulomb and Exchange Correlations in NAOs", J. Phys. Chem. A, 105, 4524, (2004)
    32. . D. nastasiadou, . P. Sigalas 
    "b Initio and Density Functional Study of Four-membered Platina- and Pallada-cycles,(3P)-C2--C2, : C=O, C=N, C=N2+, P(O), SO and SO2 ", J. ol. Struct. – heochem, 681, 191, (2004)
    33. C. Drouza, V. Gramlich, . P. Sigalas, I. Pashalidis and . D. eramidas 
    "Synthesis, Structure and Solution Dynamics of UO22+ ydroxyketone Compounds, [UO2(ma)2(2O)] and [UO2(dpp)(dpp)2(2O)], [ma=3-hydroxy-2-methyl-4-pyrone, dpp=3-hydroxy-1,2-dimethyl-4(1)-pyridone]", Inorg. Chem., 43, 8336, (2004)
    34. P. Karafiloglou , G. Surpateanu  
    "Three-Electron Two-Center Bonding in Cycloimmonium Ylides", Int. J. Quantum Chem., 98, 456, (2004)
    35. V. I. Teberekidis and M. P. Sigalas 
    "Structure and stability of halonium cations of cycloalkenes. A theoretical study", Tetrahedron, 59, 4749, (2003)
    36. S. Pachini and M. P. Sigalas 
    "Ab initio and density functional study of structure and bonding of cage compounds containing boron, phosphorus and group 14 atoms", New J. Chem., 27, 1240, (2003)
    37. . Rikkou, . Manos, . Tolis, . P. Sigalas, T. A. Kabanos and A. D. Keramidas 
    "NMR and theoretical investigations on the structures and dynamics of octahedral bis(chelate)dichloro V-III compounds isolated by an unusual reduction of non-oxo V-IV species", Inorg. Chem., 42, 4640, (2003)
    38. M. Manos, A. L. Tasiopoulos, E. L. Tolis, . Lalioti, J. D. Woolins, A. M. Z. Slawin, . P. Sigalas and T. A. Kabanos 
    "A new class of ferromagnetically-coupled mixed valence vanadium(IV/V) polyoxometalates", Chem.-Eur. J., 9, 695, (2003)
    39. .D. Charistos, V.I. Teberekidis, C.A. Tsipis, M.P. Sigalas 
    "Design and Development of a Multimedia Educational Tool for Interactive Visualization and Three Dimensional Perception of Vibrational Spectra Data of Molecules", Education and Information Technologies, 8, 369, (2003)
    40. .D. Charistos, V.I. Teberekidis, C.A. Tsipis, M.P. Sigalas 
    "3DNormalModes 1.0", J. Chemical Education, 80, 1222, (2003)
    41. N. Nenadis, S. Boyle, E.G. Bakalbassis and M. Tsimidou 
    "An Experimental Approach of Structure-Activity Relationships in Caffeic, Dihydrocaffeic Acids and Related Monophenols", J. Amer. Oil Chem. Soc., 80, 451 - 458, (2003)
    42. E.G. Bakalbassis, N. Nenadis and M. Tsimidou 
    "A Density Functional Theory Study of Structure-Activity Relationships in Caffeic, Dihydrocaffeic Acids and Related Monophenols", J. Amer. Oil Chem. Soc., 80, 459 - 466, (2003)
    43. E.G. Bakalbassis, A.T. Lithoxoidou and A.P. Vafiadis 
    "Theoretical Calculation of Accurate Absolute and Relative Gas- and Liquid-Phase O-H Bond Dissociation Enthalpies of 2-Mono- and 2,6-Disubstituted Phenols, Using DFT/B3LYP", J. Phys. Chem. A, 107, 8594 - 8606, (2003)
    44. A. P. Vafiadis and E.G. Bakalbassis 
    "A Computational Study of the Structure-Activity Relationships of Some p-Hydroxybenzoic Acid Antioxidants", J. Amer. Oil Chem. Soc., 80, 1217 - 1223, (2003)
    45. P. Karafiloglou , J.P. Launay  
    "Comparing Electron (De)Localization in the Through Benzene and Anthracene Charge Transfer", Chem. Phys., 289, 231, (2003)
    46. M. E. Panselina, M. P. Sigalas, and C. Tzougraki 
    "Design and Development of a Bilingual Multimedia Educational Tool for Teaching Chemistry Concepts to Deaf Students in Greek Sign Language", Educ. and Inform. Tech., 7, 225, (2002)
    47. E. J. Tolis, M. J. Manos, A. J. Tasiopoulos, C. P. Raptopoulou, A. Terzis, M. P. Sigalas, Y. Deligiannakis, and T. A. Kabanos 
    "Monomeric Compounds Containing cis-[M(=O)(OH)]n+ Core", Angewadte Chemie, Int. Ed., 41, 2797, (2002)
    48. V. I. Teberekidis and M. P. Sigalas 
    "Density Functional Study of Potential Energy Surfaces and Relative Stabilities of Halonium Cations of Ethylene and Cyclopentenes", Tetrahedron, 58, 6171, (2002)
    49. C. Drouza, V. Tolis, V. Gramlich, C. Raptopoulou, A. Terzis, M. P. Sigalas, T.A. Kabanos and A. D. Keramidas 
    "p-hydroquinone-metal compounds: synthesis and crystal structure of two novel V-V-p-hydroquinonate and V-IV-p-semiquinonate species", Chem. Commun., 23, 2786, (2002)
    50. E.G. Bakalbassis, M. Korabik, A. Michailidis, J. Mrozinski, C.P. Raptopoulou, S. Skoulika, A. Terzis and D. Tsaousis 
    "Crystal Architecture and Magnetic Properties of four Transition-metal Adipate Coordination Polymers", J. Chem. Soc., Dalton Transactions, ?, 850 - 857, (2001)
    51. E.G. Bakalbassis, A. Chatzopoulou, V.S. Melissas, M. Tsimidou, M. Tsolaki and A. Vafiadis 
    "Ab initio and Density Functional Theory Studies for the Explanation of the Antioxidant Activity of Certain Phenolic Acids", Lipids, 36, 181 - 190, (2001)
    52. V.S. Melissas, E. Drougas, E. G. Bakalbassis and A. M. Kosmas 
    "Dynamics of the HO+Cl2 ®HOCl+Cl Reaction: Ab initio Investigation and QCT Calculations of Reaction Selectivity", J. Phys. Chem. A, 104, 626 - 634, (2000)
    53. V. Tangoulis, C.P. Raptopoulou, V. Psycharis, A. Terzis, K. Skorda, S.P. Perlepes, O. Cador, O. Kahn and E.G. Bakalbassis 
    "Magnetism in an Extended Three-Dimensional, Diamond-like Cu(II) Network: A New Copper(II)/1-Hydroxybenzotriazolato Complex, being a Soft Magnet Exhibiting two Transition Temperatures, Tc at 6.4 and 4.4 K", Inorganic Chemistry, 39, 2522 - 2529, (2000)
    54. G.S. Papaefstathiou, C.P. Raptopoulou, A. Tsohos, A. Terzis, E.G. Bakalbassis, S.P. Perlepes 
    "Alcoholysis of 2,2’-pyridil, (py)2COCO in the Presence of Copper(II): A Family of Planar Pentanuclear Copper(II) Complexes Stabilized by (py)2CO(OR)CO(OR)2- and Carboxylate Ligands", Inorganic Chemistry, 39, 4658 - 4662, (2000)
    55. A. Tsohos, S. Dionyssopoulou, C.P. Raptopoulou, A. Terzis, E.G. Bakalbassis and S.P. Perlepes 
    "The gem-Diol Form of (Py)2CO as a Ligand in Cobalt(II) Carboxylate Clusters: A Cubane Complex and a Novel Nonanuclear Species with a Vertex-Sharing Double Square Pyramidal Stryucture", Angewandte Chemie, International Edition English, 38, 983 - 985, (1999)
    56. P. Karafiloglou  
    "Control of Delocalization and Structural Changes by means of an Electric Field", J. Comput. Chem,, 27, 1883, (1991)
      School of Chemistry
    Aristotle University of Thessaloniki