Hemilability in neutral RuCl2(eta(1-PO)-O-boolean AND)(2)((NN)-N-boolean AND) complexes: Physicochemical, trans/cis-isomerization, thermal and A DFT/TD-DFT

Abstract

Hemilabile neutral Ru(II) complexes of type trans-RuCl2(eta(PO)-P-1-O-boolean AND)(2)(NN)-N-boolean AND, ((PO)-O-boolean AND = Ph2PCH2CH-(OCH3)(2),(NN)-N-boolean AND = 1,3-diaminopropane (1) and 1,2-diaminopropane (2) were made available in high yield. The hemilabile phenomena in (PO)-O-boolean AND ligand formed RuCl2(eta(PO)-P-2-O-boolean AND)(2), the trans to cis isomerization and Halochromism reactions were monitored individually via liquid P-31{H-1} NMR. The desired new complexes were identified by UV-Vis, CV, CHN-elemental analysis, fast atom bombardment mass spectrometry (FAB-MS), H-1-, P-31-{H-1}, C-13{H-1}-NMR and TG/DTA. Moreover, complex 1 was subjected to DFT-optimization, HOMO/LUMO, density of state (DOS), and molecular electrostatic potential (MEP) computations. The experimental thermal behavior was also determined by TG/DTA in an open atmosphere. The time-dependent density functional theory (TD-DFT) was matched successfully to the Absorption behavior of complex 1 in CH2Cl2.