A new oxorhenium(V) complex with benzothiazole derived ligand: Relative stability and global chemical reactivity indices
作者： Arnab Bhattacharya , Jnan Prakash Naskar , Pinki Saha , Rakesh Ganguly , Baptu Saha
DOI: 10.1016/J.ICA.2016.04.002
关键词: Computational chemistry 、 Chemistry 、 Tolman electronic parameter 、 Phosphine 、 Ligand cone angle 、 Density functional theory 、 Proton NMR 、 Benzothiazole 、 Rhenium 、 Ligand 、 Physical chemistry
摘要: Abstract 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 elemental analyses. The structural parameters 2a as obtained from XRD studies have compared the calculated [PBEPBE/STMIDI] values. observed results are in good agreement. vibrational frequencies, electronic transitions experimental results. global chemical reactivity descriptors based on conceptual density functional theory also for a set analogous systems derived varying central metal center (Re or Tc) substituted phosphine moieties. relationship between hardness (η) Tolman’s cone angle (θ) phosphines is both Re Tc complexes. Similar harmony potential (μ) parameter (ν) noted.
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