Abstract
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•The ether-phosphine hemilabile ligand in Ru(II) complexes has been spectrally monitored.•The structure of the complexes have been verified via UV-Vis, CV, CHN, FAB-MS, NMR, DFT and TG/DTA.•The 31P{1H} monitored the hemilabile trans to cis isomerization and Halochromism processes.•TD-DFT/UV-vis. for complex 1 was modeled in dichloromethane solvent.
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 (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.