私密直播全婐app免费大渔直播,国产av成人无码免费视频,男女同房做爰全过程高潮,国产精品自产拍在线观看

相關鏈接
聯系方式
  • 通信地址:天津市津南區海河教育園雅觀路135號天津大學北洋園校區
  • 郵編:300350
  • 電話:13389937396
  • 傳真:
  • Email:zhouxueqin@tju.edu.cn
當前位置:> 首頁 > 論文著作 > 正文
Electronically excited state structures and stabilities of organic small molecules: A DFT study of triphenylamine derivatives
作者:Kun Gong, JieqiongYang, Thomas T. Testoff, Wei Li, Dongzhi Liu, Xueqin Zhou, Lichang Wang
關鍵字:Electronically excited state, Organic small molecule, Triphenylamine derivatives, Stability, TD-DFT, (E)/(Z)-isomerization
論文來源:期刊
具體來源:Chemical Physics
發表時間:2021年
Information on the structures and stabilities of electronically excited organic small molecules is critically important for their many applications. In this work, we report the results of excited state structures and stabilities of eight triphenylamine-based molecules from density functional theory calculations. Four functionals, B3LYP, M06-2X, CAM-B3LYP, and ωB97X-D were tested and comparisons with the experimental fluorescence spectra show that B3LYP is a feasible choice. The results illustrated that functionalization of 4-vinyl-N,N-di(p-tolyl)aniline (MTPA) with electron donating groups enhances the Csingle bondC bond conjugation in the excited state while that with strong electron withdrawing groups does not. With the increase in the electron-withdrawing ability of the substituent, the structural stability of the excited state is relatively independent of the functional groups if the molecule does not form charge separated states. These results will be very helpful for their applications in molecular engineering and rational design of organic photovoltaic materials.
主站蜘蛛池模板: 新兴县| 安陆市| 迭部县| 泾源县| 永川市| 济南市| 深水埗区| 丘北县| 伊金霍洛旗| 鄂尔多斯市| 上杭县| 江油市| 西贡区| 沧源| 铜山县| 阳泉市| 林甸县| 兴宁市| 来宾市| 揭西县| 揭东县| 连城县| 安徽省| 宜兴市| 五常市| 桦川县| 大石桥市| 长春市| 宜兰县| 辉南县| 高碑店市| 高台县| 黄大仙区| 开远市| 新乡县| 无为县| 友谊县| 马龙县| 郓城县| 吉林市| 涿鹿县|