Electronic state and photosensitivity of metal alkoxides chemically modified with ¦Â-diketones

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• 作者：Y. Kowada and N. Noma
• 关键词：Micro patterning ; First principle molecular orbital calculation ; DV ; Xα ; cluster method ; Photodissociation ; Optical absorption
• 刊名：Journal of Sol-Gel Science and Technology
• 出版年：2009
• 出版时间：October, 2009
• 年：2009
• 卷：52
• 期：1
• 页码：166-169
• 全文大小：331.0 KB

文摘

Electronic state and optical absorption spectra of metal alkoxides stabilized with β-diketones (with a variety of substituents) were calculated using first-principle molecular orbital methods. The characteristics of the optical absorption and the mechanism of the photodissociation of alkoxides with irradiation of light are discussed. The position of the first peak observed in the near UV region in the theoretical spectra corresponded to that observed in the experimental spectra with a 25 nm shift toward shorter wavelengths. The first absorption peak observed in the visible range originated from electronic transitions to molecular orbitals, including the antibonding components of the C–O bonding in the chelate ring. The results suggested that the bonding of the chelate rings should be important in controlling the photosensitivity of chemically modified titanium alkoxides.