X-ray Crystallography

Figure 1.

Research activities currently carried out mainly in area of chemical crystallography. Wide range of molecules of organic, inorganic, multinuclear metal complexes viz., novel acyclic and cyclic phosphorous-nitrogen compounds, calixerenes and their transition metal complexes like Pd, Mo, W, Rh, and Ru; multinuclear Cu (I) and Cu (II) complexes and molecules biological/chemical interest and Charge density calculations, are focused on inorganic metal complexes to have an insight into the bonding nature and the lone pairs and supra molecular assembly.

Metal - nucleotide/modified nucleotide - binary/ternary complexes are being prepared and structurally characterized to understand the mode of binding of the nucleotide to the metal centers.

Crystallographic investigation are carried out on molecular capsules which are self assembled and that traps small molecules and which are one-dimensional Helical microporous channels reported to have potential in anion sensing, selective recognition and separation of guest molecules and catalysis.

Figure 2.

Crystal structures of an extensive range of Phosphazanes and phosphazenes, calixarenes and their metal complexes have been investigated and the conformational features of the ligands and the changes in conformation of the ligands upon coordination to the metal or upon protonation have been determined. The results have provided new insights into the nature of the P-N bonds which is one of the most intriguing in chemistry.

  1. Crystal lattice through C axis showing the chanels.
  2. Magnified version of one chanel highlighting the waters oxygen as CPK model.
  3. Side view of figure b from side.
  4. Side view highlighting the helicity of the water molecules inside the chanels.

Representative Publications