华南理工大学学报（自然科学版）
華南理工大學學報（自然科學版）
화남리공대학학보（자연과학판）
JOURNAL OF SOUTH CHINA UNIVERSITY OF TECHNOLOGY(NATURAL SCIENCE EDITION)
2010年
2期
12-16
,共5页
咔唑树状分子%光物理性能%电化学性能%双光子吸收
咔唑樹狀分子%光物理性能%電化學性能%雙光子吸收
잡서수상분자%광물이성능%전화학성능%쌍광자흡수
carbazole dendrimer%photo-physical property%electrochemical property%two-photon absorption
采用溴化反应和乌尔曼偶联反应合成了无定形N-乙基咔唑树状分子.运用密度泛函理论(TD-DFT),在B3LYP/6-31G(d,p)水平上,通过理论计算得到分子的HOMO能级为-5.16eV、LUMO能级为-1.59eV,与实验值非常接近.对N-乙基咔唑树状分子的光物理性能进行了研究,发现化合物在292nm处产生最大吸收峰,其最大发射峰在394nm处.利用循环伏安法对化合物的电化学性能进行了分析,发现N-乙基咔唑树状分子产生了可逆的双氧化峰,起始氧化势为0.74V.N-乙基咔唑树状分子的双光子吸收截面为13.86×10~(-50)cm~4·s·(photon)~(-1).
採用溴化反應和烏爾曼偶聯反應閤成瞭無定形N-乙基咔唑樹狀分子.運用密度汎函理論(TD-DFT),在B3LYP/6-31G(d,p)水平上,通過理論計算得到分子的HOMO能級為-5.16eV、LUMO能級為-1.59eV,與實驗值非常接近.對N-乙基咔唑樹狀分子的光物理性能進行瞭研究,髮現化閤物在292nm處產生最大吸收峰,其最大髮射峰在394nm處.利用循環伏安法對化閤物的電化學性能進行瞭分析,髮現N-乙基咔唑樹狀分子產生瞭可逆的雙氧化峰,起始氧化勢為0.74V.N-乙基咔唑樹狀分子的雙光子吸收截麵為13.86×10~(-50)cm~4·s·(photon)~(-1).
채용추화반응화오이만우련반응합성료무정형N-을기잡서수상분자.운용밀도범함이론(TD-DFT),재B3LYP/6-31G(d,p)수평상,통과이론계산득도분자적HOMO능급위-5.16eV、LUMO능급위-1.59eV,여실험치비상접근.대N-을기잡서수상분자적광물이성능진행료연구,발현화합물재292nm처산생최대흡수봉,기최대발사봉재394nm처.이용순배복안법대화합물적전화학성능진행료분석,발현N-을기잡서수상분자산생료가역적쌍양화봉,기시양화세위0.74V.N-을기잡서수상분자적쌍광자흡수절면위13.86×10~(-50)cm~4·s·(photon)~(-1).
In this paper, first, amorphous N-ethylcarbazole dendrimers were synthesized by means of both bromination (iodination) reaction and Ullmann coupling reaction. Then, the HOMO (-5.16eV) and LUMO (-1.59eV) energy levels of the product were obtained at a B3LYP/6-31G(d,p) level via the theoretical analysis based on the density functional theory. The calculated results accord well with the experimental ones. Moreover, the photo-physical properties of the product were investigated. It was found that the compound had a maximum absorption at 292nm and a maximum emission at 394nm. Finally, the electrochemical properties of the compound were analyzed by means of cyclic voltammetry. The results show that reversible dual-oxidation peak with an onset oxidation potential of 0.74V can be found in the N-ethylcarbazole dendrimers with a two-photon absorption cross section of 13.86×10~(-50)cm~4·s·(photon)~(-1).
