13 October 1994 Investigation of the binding of Cr3+ to polysiloxane structures with semi-empirical molecular orbital models
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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 4A2g yields 4T2g and 4A2g yields 4T1g transitions and elucidate the changes in the environment that the chromium ion might experience within the sol-gel porous network.
© (1994) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
James M. Kunetz, Rajiv D. Bendale, 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); doi: 10.1117/12.189007; https://doi.org/10.1117/12.189007
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