THEORETICAL & PHYSICAL CHEMISTRY INSTITUTE
 
  Theoretical and Computational Chemistry and Materials Science
  Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
  Computer-aided design of carbon-based nanomaterials and hybrid open framework structures
  Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials
  Theoretical Inorganic and Organometallic Chemistry
  Theoretical and Numerical Methods for Photonics, Optoelectronics and Metamaterials
  Molecular Simulations of Polymer-based and Bio-based Nanostructured Systems

Theoretical and Computational Chemistry and Materials Science

Transition metal complexes with interesting electronic properties
Dr. E. D. Simandiras, Senior Researcher
publons

a. Novel phthalocyanines and their complexes with transition metals

Phthalocyanines are a family of compounds with interesting optoelectronic properties. When combined with a transition metal at the centre, they provide suitable candidates for energy transfer and applications including dyes, photosensitizers, catalysis etc. These large π-delocalized and almost planar structures have been studied by theoretical methods of high quality.

In collaboration with the experimental group at the Inorganic Chemistry Laboratory of the University of Athens and Dr G. A. Mousdis at NHRF, we have studied numerous newly synthesized compounds, elucidated their structures and assisted in the assignment of their spectra, especially UV-Vis and IR.

 

Key publications

article image

Inorg. Chim. Acta 498  Article Number: 119105  (2019)

article image

Inorg. Chim. Acta 488, 170 (2019)

   

article image

Inorg. Chim. Acta 412, 121 (2014)

 

 

 

b. Transition metal complexes with interesting electronic properties and indirect metal metal interaction

Dinuclear and Trinuclear tetrathiometalate complexes were synthesized involving Rh, Mo, W and Cu. The special interest concerning these bimetallic and trimetallic anionic complexes lies on the interesting properties of electronic nature they exhibit, i.e. the electronic communication between the metal centers and also the correlation of the UV-vis band maxima with the type of phosphate ligands.

DFT calculations performed by our group reveal the nature of such long range (meaning that there is no direct bond) metal-metal interaction, as well as extended π-systems involving the S bridges.

 

Key publications

article image

Polyhedron in press
DOI: 10.1016/j.poly.2021.115536

article image

Inorg Chem 55, 4771 (2016)

 

 

 

 

 

© National Hellenic Research Foundation (NHRF), 48 Vassileos Constantinou Ave., 11635 Athens, Greece, Tel. +302107273700, Fax. +302107246618