Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/76963

請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/76963

題名:	Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies
作者:	Shigemitsu, Yasuhiro;Wang, Bo-Cheng;Nishimura, Yasuhisa;Tominaga, Yoshinori
貢獻者:	淡江大學化學學系
關鍵詞:	Aromatic cyanovinyl compounds;DFT;CASSCF;Electronic spectra;Fluorescence spectra;Conical Intersections
日期:	2012-01
上傳時間:	2012-05-23 11:17:18 (UTC+8)
出版者:	Kidlington: Pergamon
摘要:	A new series of aromatic cyanovinyl compounds were synthesized via one-pot reactions of tri- or tetracyanoethylenes with nucleophilic reagents. The ground-state geometries and UV–vis absorption spectra of the compounds were computationally analyzed by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, respectively. None of the compounds were fluorescent in solution, but some showed intense emission in the solid state. The first excited singlet states (S1) potential energy surfaces (PESs) were explored using complete active space SCF (CASSCF) calculations for the compounds in order to elucidate nonradiative decay mechanism that takes into account the involvement of conical intersections (CI).
關聯:	Dyes and Pigments 92(1), pp.580–587
DOI:	10.1016/j.dyepig.2011.06.015
顯示於類別:	[化學學系暨研究所] 期刊論文

文件中的檔案:

檔案	描述	大小	格式	瀏覽次數
index.html		0Kb	HTML	44	檢視/開啟

在機構典藏中所有的資料項目都受到原著作權保護.

TAIR相關文章