Theoretical Investigations on the Structure, Geometry, Electron Densities and Thermodynamic Parameters of Terpyridine Molecule

摘要

ABSTRACT The crystal structure of the terdentate ligand terpyridine (terpy) molecule was determined by single crystal x-ray diffraction methods. Experimental data of this compound is available however no theoretical study is reported which promoted us to study its theoretical parameters like molecular geometry, net atomic charge, electron density and general thermodynamic parameters using AM1, PM3, MNDO and MINDO/3 semi-empirical methods. For bond lengths, the correlation coefficient obtained f.