Issue 5, 2013

Mononuclear and dinuclear Re(i) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies

Abstract

The Re(I) complexes [Re(HPAN)(CO)3Cl], 1, and [Re2(PAN)2(CO)6]·C6H12, 2·C6H12, have been prepared by reacting [Re(CO)5Cl] with HPAN. Here (PAN) is the deprotonated form of 1-(2-pyridylazo)-2-naphthol. A subsequent reaction of [Re(HPAN)(CO)3(CF3SO3)] with a chelating diphosphine ligand generates [Re(PAN)(CO)(P–P)]·CH2Cl2, 3·CH2Cl2. The structures of the complexes are determined by X-ray crystallography. The molecular structures observed in the solid state are retained in the solution (1H, 13C and 31P NMR and mass spectra). The photophysical and electrochemical properties are also investigated. The gas-phase geometry optimization and the electronic structures of [Re(HPAN)(CO)3Cl], [Re2(PAN)2(CO)6] and [Re(PAN)(CO)(P–P)] have been investigated with the framework of density functional theory. The absorption spectra of the complexes are calculated by time dependent density functional theory (TDDFT) using a conductor-like polarizable continuum model (CPCM). DFT calculation shows good agreement with the experimental ground state IR and NMR values. Excited state TDDFT calculations provide a better insight into the experimental luminescence spectra of all the complexes in solution.

Graphical abstract: Mononuclear and dinuclear Re(i) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies

Supplementary files

Article information

Article type
Paper
Submitted
03 Aug 2012
Accepted
12 Oct 2012
First published
15 Oct 2012

Dalton Trans., 2013,42, 1536-1549

Mononuclear and dinuclear Re(I) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies

P. Mondal, A. Hens, S. Basak and K. K. Rajak, Dalton Trans., 2013, 42, 1536 DOI: 10.1039/C2DT31774E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements