Publications of Kallol Ray

Ray, K.; DeBeer George, S.; Solomon, E. I.; Wieghardt, K.; Neese, F. Description of the Ground‐State Covalencies of the Bis(Dithiolato) Transition‐Metal Complexes from X‐Ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations. Chemistry – A European Journal 2007, 13, 2783–2797.

Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W. E.; LeSuer, R. J.; Rieger, P. H.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-Tert-Butylphenyl)Ethylene-1,2-Dithiolato Ligands:  [Au(²L)₂]^1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry 2007, 46, 1100–1111.

Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer George, S.; Neese, F.; Wieghardt, K. Molecular and Electronic Structures of Oxo-bis(Benzene-1,2-Dithiolato)Chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry 2006, 45, 3499–3509.

Petrenko, T.; Ray, K.; Wieghardt, K. E.; Neese, F. Vibrational Markers for the Open-Shell Character of Transition Metal Bis-Dithiolenes:  An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society 2006, 128, 4422–4436.

Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Electronic Structure of Square Planar Bis(Benzene-1,2-Dithiolato)Metal Complexes [M(L)₂]^z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au):  An Experimental, Density Functional, and Correlated Ab Initio Study. Inorganic Chemistry 2005, 44, 5345–5360.

Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K. The Electronic Structure of the Isoelectronic, Square-Planar Complexes [Fe^II(L)₂]^2- and [Co^III(L^Bu)₂]^- (L^2- and (L^Bu)^2- = Benzene-1,2-Dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 2005, 127, 4403–4415.

Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated Ab Initio Study. Chemistry – A European Journal 2004, 11, 204–224.