Main

Fields of interest: 

Computational Chemistry (DFT  and TD-DFT calculations)

Coordination Chemistry

Applications in energy and materials  ( for example photocatalytic hydrogen production,dye sensitized solar cells, NLO compounds)

Bio-inorganic chemistry, metal based drugs

Recent publications:

C. Makedonas, C.A. Mitsopoulou*, F.J. Lahoz, A.Balana:
"Synthesis, Characterization, and Crystal Structure of the Pd(phen)(bdt) Complex. A DFT and TDDFT Study of its Ground Electronic and Excited States Compared to those of Analogous Complexes",
Inorg. Chem. 42 (26), (2003) 8853-8865.

C. Makedonas, C.A. Mitsopoulou^*:
"An Investigation of the Reactivity of [(diimine)(dithiolato)M] Complexes using the Fukui Functions Concept",
Eur. J. Inorg. Chem (3) (2006) 590-598. 

A, C. Makedonas, C.A. Mitsopoulou^*:
"A Vibrational and DFT Study of M(diimine)(dithiolate) Complexes and their Complexation Route", Spectrochim.
Acta 64 (4)(2006) 918-930.

C. Makedonas, C.A. Mitsopoulou^*:
"The Relationship between Aromaticity and Charge-Transfer Transitions: A Combined Study of Square-planar Metal Complexes based on DFT, NMR and Nucleus-independent Chemical Shifts",
Eur J. Inorg. Chem. (12), (2006) 2460-2468.

C. Makedonas, I. Veroni, C.A. Mitsopoulou*:
"Pentacarbonyl[2-(2 '-pyridyl)quinoxaline-kappa N-4]Tungsten: A Combined Study of its Conformational and Electronic Structure based on Experimental and DFT-TDDFT Data",
Eur. J. Inorg. Chem.(1), (2007) 120-131.

C.A. Mitsopoulou*, I. Veroni, A.I. Phillipopoulos, P. Falaras:
"Synthesis, Characterization and Sensitization Properties of two Novel Mono and bis carboxyl-dipyrido-phenazine Ruthenium(II) Charge Transfer Complexes",
J. Photoch. Photob. A. Chem., 191 (2007) 6-12.

C. Makedonas, C. A. Mitsopoulou^*:
‘Introduction of Modified Electronic Parameters - Searching for a Unified Ligand Properties Scale through the Electrophilicity Index Concept’
Eur. J. Inorg.Chem., (26) (2007) 4176-4189.

C. Makedonas and C.A. Mitsopoulou^*:
‘Tuning the properties of M(diimine)(dithiolate) complexes – The role of the metal and solvent effect. A combined experimental, DFT and TDDFT study’
Inorg. Chim.Acta,360(2007) 3997-4009.

C. A. Mitsopoulou, C. E. Dagas, C. Makedonas:
‘Synthesis, characterization, DFT studies and DNA binding of mixed platinum (II) complexes containing quinoxaline and 1,2-dithiolate ligands,
J. Ιnorg. Biochemistry, 102 (2008) 77-86.

C. A. Mitsopoulou:
‘Identifying of charge-transfer transitions and reactive centers in M(diimine)(dithiolate) complexes by DFT techniques.’,
Coord. Chem . Rev.,254 (13-14 ),(2010) 1448-1456.