a td-dft study on the photo-physicochemical properties of chrysophanol from rheumphoto-physicochemical td-dft研究属性chrysophanol感冒.pdfVIP

Int. J. Mol. Sci. 2009, 10, 3186-3193; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum 1, 1 1 2 3 Xue Zhao *, Zebao Zheng , Shuai Feng , Zhiqiang Shi and Dezhan Chen 1 Department of Chemistry Environment Science, Taishan University, Taian 271021, China 2 Department of Materials Science and Chemical Engineering, Taishan University, Taian 271000, China 3 College of Chemistry Chemical Engineering, Shandong Normal University, Jinan 250014, China * Author to whom correspondence should be addressed; E-Mail: zx800120@126.com; Tel/Fax: +86-538-6715546 Received: 14 June 2009 / Accepted: 1 July 2009 / Published: 13 July 2009 Abstract: As a naturally occurring anthraquinone pigment, chrysophanol (MHAQ) has attracted considerable attention in recent years owing to its efficient photosensitivity under the solar spectrum. Considering the successful use of time-dependent density functional theory (TD-DFT) in investigating the photo-physicochemical behaviors of dyes and pigments, we performed a study by means of TD-DFT calculations, which provided us with various excited state properties of chrysophanol,