Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of rhenium(III) complex with 1-isoquinolinyl phenyl ketone

The [ReCl3(MeCN)(PPh3)] complex reacts with 1-isoquinolinyl phenyl ketone (N–O) to give [ReCl3(N–O)(PPh3)]. The compound has been studied by IR, UV–Vis spectroscopy, magnetic measurements and X-ray crystallography. The magnetic behavior is characteristic of mononuclear octahedral Re(III) complex with d4 low-spin (3T1g ground state) and arises because of the large spin–orbit coupling, which gives diamagnetic ground state. The molecular orbital diagram of [ReCl3(N–O)(PPh3)] has been calculated with the density functional theory (DFT) method, and time-dependent DFT (TD-DFT) calculations have been employed in order to discussion of its spectroscopic properties in more detail.

The [ReCl3(MeCN)(PPh3)] complex reacts with 1-isoquinolinyl phenyl ketone (N–O) to give [ReCl3(N–O)(PPh3)]. The compound has been studied by IR, UV–Vis spectroscopy, magnetic measurements and X-ray crystallography. The magnetic behavior is characteristic of mononuclear octahedral Re(III) complex with d4 low-spin (3T1g ground state) and arises because of the large spin-orbit coupling, which gives diamagnetic ground state. The molecular orbital diagram of [ReCl3(N–O)(PPh3)] has been calculated with the density functional theory (DFT) method, and TDDFT calculations have been employed in order to discussion of its spectroscopic properties in more detail.Figure optionsDownload as PowerPoint slide