Issue 34, 2015

Contribution of lone-pairs to birefringence affected by the Pb(ii) coordination environment: a DFT investigation

Abstract

Pb(II) cations have long been associated with lone-pairs which can help to enhance the optical anisotropic birefringence. In this paper, the contribution of lead cations to birefringence has been investigated using first-principles and real-space atom-cutting methods. The results show that the contribution of lead cations to birefringence is determined by the degree of stereochemical activity, which is affected by the coordination environment of lead cations.

Graphical abstract: Contribution of lone-pairs to birefringence affected by the Pb(ii) coordination environment: a DFT investigation

Supplementary files

Article information

Article type
Paper
Submitted
21 Jun 2015
Accepted
17 Jul 2015
First published
17 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 21968-21973

Contribution of lone-pairs to birefringence affected by the Pb(II) coordination environment: a DFT investigation

Q. Jing, Z. Yang, S. Pan and D. Xue, Phys. Chem. Chem. Phys., 2015, 17, 21968 DOI: 10.1039/C5CP03584H

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