Issue 2, 2005

Large hyperpolarizabilities of trinuclear transition metal clusters [MAg2X4(C5H5NS)(PPh3)2]·CH2Cl2 (M = Mo, W; X = S, Se): a DFT study

Abstract

Static and dynamic first hyperpolarizabilities have been studied by a DFT approach for a series of trinuclear heterometallic transition metal molecular clusters, [MAg2X4(C5H5NS)(PPh3)2]·CH2Cl2 (M = Mo, W; X = S, Se) with incomplete cubane-like configurations. Their nonlinear optical nature has been analyzed by using a two-level model. The large hyperpolarizabilities of about 100 × 10−30 esu of these metal clusters are generated by intermolecular charge transfers from the metal core to the pyridine-2-thiol ligand as well as by intramolecular charge transfers within the metal core. The conjoint effects of stereo π (3D) conjugation of the metal core and planar π (2D) conjugation of the C5H5NS ligand enhance these hyperpolarizabilities, while the presence of CH2Cl2 has a negative effect by lowering them. Since these complexes are all crystallized in noncentrosymmetric configurations, they are promising candidates as IR second-order nonlinear optical transition metal coordinated materials.

Graphical abstract: Large hyperpolarizabilities of trinuclear transition metal clusters [MAg2X4(C5H5NS)(PPh3)2]·CH2Cl2 (M = Mo, W; X = S, Se): a DFT study

Article information

Article type
Paper
Submitted
03 Jul 2004
Accepted
08 Sep 2004
First published
13 Jan 2005

New J. Chem., 2005,29, 362-365

Large hyperpolarizabilities of trinuclear transition metal clusters [MAg2X4(C5H5NS)(PPh3)2]·CH2Cl2 (M = Mo, W; X = S, Se): a DFT study

K. Wu, R. Sa and C. Lin, New J. Chem., 2005, 29, 362 DOI: 10.1039/B410226F

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