A new oxorhenium(V) complex with benzothiazole derived ligand: Relative stability and global chemical reactivity indices

• Synthesis of new oxorhenium(V) complex cis-[ReO(btmp)PPh3Cl2] (2a) with 2-benzothiazolyl-5-methoxyphenol (Hbtmp).
• X-ray crystallography.
• Calculation of global chemical reactivity descriptors based on conceptual DFT for Re/Tc analogues of 2a.
• Global chemical reactivity descriptors rationalized against Tolman’s cone angle and electronic parameter.

A new rhenium complex, cis-[ReO(btmp)PPh3Cl2] (2a) with 2-benzothiazolyl-5-methoxyphenol (Hbtmp) has been synthesized and characterized by means of FT-IR, UV–Vis, 1H NMR and elemental analyses. The structural parameters of 2a as obtained from XRD studies have been compared with the calculated [PBEPBE/STMIDI] values. The observed results are in good agreement. The vibrational frequencies, electronic transitions of 2a have been calculated and compared with the experimental results. The global chemical reactivity descriptors based on conceptual density functional theory have also been calculated for a set of analogous systems derived from 2a varying the central metal center (Re or Tc) and substituted phosphine moieties. A good relationship between the calculated hardness (η) and Tolman’s cone angle (θ) of phosphines is observed both for Re and Tc complexes. Similar harmony between electronic chemical potential (μ) and Tolman’s electronic parameter (ν) of phosphines is also noted.

A new rhenium complex, cis-[ReO(btmp)PPh3Cl2] (2a) with 2-benzothiazolyl-5-methoxyphenol (Hbtmp) was synthesized. Global chemical reactivity descriptors based on conceptual DFT, calculated for a set of systems analogous to 2a varying the central metal (Re/Tc), substituted phosphine moieties were linearly correlated with Tolman’s cone angle and electronic parameter.Figure optionsDownload as PowerPoint slide