ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Intramolecular MLOH/π and MLNH/π interactions in crystal structures of metal complexes
Goran V. Janjić, Miloš K. Milčić, and Snežana D. Zarić
Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia
Received: 30 November 2007 Revised: 22 October 2008 Accepted: 23 October 2008
Abstract: Intramolecular metal-ligand OH/π (MLOH/π) and metal-ligand NH/π (MLNH/π) interactions in transition metal complexes between
aqua or ammine ligand and ligand containing a C6-aromatic ring were investigated in crystal structures deposited in the Cambridge
Structural Database (CSD). These intramolecular interactions appear in 38 structures with aqua ligand as the hydrogen atom
donor and in 10 structures with ammine ligand as the hydrogen atom donor. Among all these complexes only one is negatively
charged, 14 are positively charged and 33 are neutral indicating that the overall charge of the molecule has an influence
on the XH/π (X = O or N) interactions. Energy estimated by DFT calculations is approximately 19 kJ mol−1 for the MLOH/π interactions and approximately 15 kJ mol−1 for the MLNH/π interactions.
Keywords: noncovalent interactions - OH/π interactions - NH/π interactions - transition metal complexes - aqua complexes - ammine complexes
Full paper is available at www.springerlink.com.
Chemical Papers 63 (3) 298–305 (2009)