Photochromic materials are currently under development as potential molecular switches for use in optical computing applications. Organometallic photochromic complexes show improved efficiency (such as higher quantum yields) over many organic photochromic molecules. Theoretical studies employing density functional theory (DFT) may rely on cancelation of errors in the determination of the system energy. However, the correlation consistent Composite Approach (ccCA) is a highly accurate, computationally expensive method capable of predicting enthalpies of formation (?fH�) and bond dissociation enthalpies (BDE) for transition metal-containing molecules. For a series of Cr(CO)5-L complexes (where L = C2HnCln-4, n = 0 to 4), DFT calculations and ccCA are compared for the determination of the gas-phase ?fH� and BDE. A series of methodologies, including six DFT functionals and seven basis set combinations are compared. Furthermore, for a series of small chromium-containing species, a comparison of DFT- and ccCA-derived reaction enthalpies is also performed.

Should density functional theory be used to guide the design of chromium-containing photochromic materials?

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.