Investigation of the binding of Cr3+ to polysiloxane structures with semi-empirical molecular orbital models

James M. Kunetz; Rajiv D. Bendale; Larry L. Hench

doi:10.1117/12.189007

13 October 1994 Investigation of the binding of Cr³⁺ to polysiloxane structures with semi-empirical molecular orbital models

James M. Kunetz, Rajiv D. Bendale, Larry L. Hench

Author Affiliations +

Proceedings Volume 2288, Sol-Gel Optics III; (1994) https://doi.org/10.1117/12.189007
Event: SPIE's 1994 International Symposium on Optics, Imaging, and Instrumentation, 1994, San Diego, CA, United States

Abstract

The geometry and electronic spectra of small clusters comprised of hydrated Cr³⁺ interacting or binding with siloxane structures have been calculated with a semi-empirical molecular orbital method. The atomic parameters for silicon, oxygen, and chromium were first optimized using crystallographic and gas phase geometries. The electronic spectrum of the chromium hexa-aqua species was computed and matched the experimental spectrum within a few 100 cm^-1 of the UV and visible absorption maximums. The theoretical models reproduced the experimental peak shifting of the ⁴A_2g yields ⁴T_2g and ⁴A_2g yields ⁴T_1g transitions and elucidate the changes in the environment that the chromium ion might experience within the sol-gel porous network.

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James M. Kunetz, Rajiv D. Bendale, and Larry L. Hench "Investigation of the binding of Cr³⁺ to polysiloxane structures with semi-empirical molecular orbital models", Proc. SPIE 2288, Sol-Gel Optics III, (13 October 1994); https://doi.org/10.1117/12.189007

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