Hemilability in neutral RuCl2(η1−P∩O)2(N∩N) complexes: Physicochemical, trans/cis-isomerization, thermal and A DFT/TD-DFT

Abstract

Abstract Hemilabile neutral Ru(II) complexes of type trans-RuCl2(η1P∩O)2N∩N, (P∩O = Ph2PCH2CH-(OCH3)2,N∩N = 1,3-diaminopropane (1) and 1,2-diaminopropane (2) were made available in high yield. The hemilabile phenomena in P∩O ligand formed RuCl2(η2P∩O)2, the trans to cis isomerization and Halochromism reactions were monitored individually via liquid 31P{1H} NMR. The desired new complexes were identified by UV-Vis, CV, CHN-elemental analysis, fast atom bombardment mass spectrometry\xa0(FAB-MS), 1H-, 31P-{1H}, 13C{1H}-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.