Chakraborty Amrita, Kar Samiran, Nath D N, Guchhait Nikhil
Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700009, India.
J Phys Chem A. 2006 Nov 9;110(44):12089-95. doi: 10.1021/jp0629846.
A donor-acceptor substituted aromatic system (E)-3-(4-Methylamino-phenyl)-acrylic acid methyl ester (MAPAME) has been synthesized, and its photophysical behavior obtained spectroscopically has been compared with the theoretical results. The observed dual fluorescence from MAPAME has been assigned to emission from locally excited and twisted intramolecular charge transfer states. The donor and acceptor angular dependency on the ground and excited states potential energy surfaces have been calculated both in vacuo and in acetonitrile solvent using time dependent density functional theory (TDDFT) and TDDFT polarized continuum model (TDDFT-PCM), respectively. Calculation predicts that a stabilized twisted excited state is responsible for red shifted charge transfer emission.
合成了一种供体-受体取代的芳香体系（E）-3-（4-甲氨基苯基）丙烯酸甲酯（MAPAME），并将通过光谱学获得的其光物理行为与理论结果进行了比较。观察到的MAPAME的双重荧光被归因于局域激发态和扭曲分子内电荷转移态的发射。分别使用含时密度泛函理论（TDDFT）和TDDFT极化连续介质模型（TDDFT-PCM），在真空和乙腈溶剂中计算了供体和受体在基态和激发态势能面上的角度依赖性。计算预测，一个稳定的扭曲激发态是导致电荷转移发射红移的原因。
