教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌 WANG, BO-CHENG (瀏覽個人網頁)

標題:Substituted group and side chain effects for the porphyrin and zinc(II)–porphyrin derivatives: A DFT and TD-DFT study
學年102
學期1
出版(發表)日期2013/10/01
作品名稱Substituted group and side chain effects for the porphyrin and zinc(II)–porphyrin derivatives: A DFT and TD-DFT study
作品名稱(其他語言)
著者Tai, Chin-Kuen; Chuang, Wen-Hua; Wang, Bo-Cheng
單位淡江大學化學學系
出版者Amsterdam: Elsevier BV * North-Holland
著錄名稱、卷期、頁數Journal of Luminescence 142, pp.8–16
摘要The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimized structures, electronic and photo-physical properties for the porphyrin and zinc(II)–porphyrin (metalloporphyrin) derivatives. The substituted group and side chain effects for these derivatives are discussed in this study. According to the calculation results, the side chain moiety extends the π-delocalization length from the porphyrin core to the side chain moiety. The substituted group with a stronger electron-donating ability increases the energy level of highest occupied molecular orbital (EHOMO). The side chain moiety with a lower resonance energy decreases EHOMO, the energy level of the lowest unoccupied molecular orbital (ELUMO), and the energy gap (Eg) between HOMO and LUMO in the porphyrin and zinc(II)–porphyrin derivatives. The natural bonding orbital (NBO) analysis determines the possible electron transfer mechanism from the electron-donating to -withdrawing groups (the side chain moiety) in these porphyrin derivatives. The projected density of state (PDOS) analysis shows that the electron-donating group affects the electron density distribution in both HOMO and LUMO, and the side chain moiety influence the electron density distribution in LUMO. The calculated photo-physical properties (absorption wavelengths and the related oscillator strength, f) in dichloromethane environment for porphyrin and zinc(II)–porphyrin derivatives have been simulated by using the TD-DFT method within the Polarizable Continuum Model (PCM). The present of both of the substituted group and the side chain moiety in these derivatives results in a red shift and broadening of the range of the absorption peaks of the Q/Soret band as compared to porphin.
關鍵字Porphyrin and zinc(II)–porphyrin; Substitution effect; Side chain effect; DFT
語言英文
ISSN0022-2313
期刊性質國外
收錄於SCI
產學合作
通訊作者Wang, Bo-Cheng
審稿制度
國別荷蘭
公開徵稿
出版型式紙本
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