Lázár Armand, Angyán János G, Hollósi Miklós, Huszthy Péter, Surján Péter R
Université Henri Poincaré, Lab. Chimie Théorique 54506 Vandoeuvre-lès-Nancy, France.
Chirality. 2002 May 15;14(5):377-85. doi: 10.1002/chir.10094.
Rotatory strengths of the alpha-(1-naphtyl)-ethylammonium perchlorate (NEA)-phenazino-18-crown-6 ether molecular complex is determined theoretically by the coupled oscillator model and using ab initio random phase approximation (RPA) to describe local excitations on the chromophores. The computational results are compared to the experimental circular dichroism (CD) spectrum published previously. The good qualitative agreement between calculated and measured optical rotatory strengths allows one to assign the CD bands of the complex in a unique manner.
通过耦合振子模型并使用从头算随机相位近似（RPA）来描述发色团上的局部激发，从理论上确定了高氯酸α-（1-萘基）-乙铵（NEA）-吩嗪-18-冠-6醚分子络合物的旋光强度。将计算结果与先前发表的实验圆二色性（CD）光谱进行了比较。计算得到的和测量得到的旋光强度之间良好的定性一致性使得人们能够以独特的方式归属该络合物的CD谱带。
