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.

Graphical abstractThe [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 full-size imageDownload as PowerPoint slide