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stacking distance
相关语句
  堆积距
     The results of the calculations show that the crytal can polymerize when there are the proper stacking distance (d≈0.55nm) and angle of inclination (θ≈50°).
     计算表明,可聚合晶体应具有适当的堆积距d(~0.55nm)和倾斜角θ(~50°).
短句来源
  相似匹配句对
     Distance
     距离
短句来源
     distance algorithm;
     距离算法;
短句来源
     FRESNEL INTEGRAL AND STACKING
     费涅耳积分与叠加
短句来源
     The method uses the strategies of stacking.
     该方法使用叠加(stacking)的策略.
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  stacking distance
An unambiguous tool to prevent dimerization might be substitution with end groups exceeding in size the short p-dimer stacking distance.
      


The relations between the confomational stability and the stacking distance and orientation in cyclic GMP dimer are studied by using the molecular orbital method and an improved inter-molecular interaction potential energy functions. The calculation shows that the face-face stacked dimer model of cyclic GMP with a stacking distance of 4.15A and rotating angle of 115° is a most stable conformation.

本文应用分子轨道方法和改进的多原子分子间相互作用势函数研究了环化鸟苷酸双聚体当以顺式构象形成的三种可能堆积模式(面对面、背对背、面对背)的构象的稳定与堆积间距和鸟苷取向的关系。研究结果表明当环化鸟苷酸取面对面的堆积模式且其堆积间距为4.15,堆积的旋转角为115°时环化鸟苷酸双聚体的堆积构象是最稳定的。研究结果还表明对于环化鸟苷酸双聚体堆积构象的旋转角取向的最优位置,主要取决于它们的分子间相互作用势的静电能贡献;它的堆积间距的最优位置则主要取决于它们的极化能、色散能和排斥能的贡献。

In the present work, the optical and polymeric properties of five diacetylene derivatives have been studied by using semi - empirical molecular orbatal method PM3. Thegeometries of these molecules and the stacking parameters (d and θ) of their crystal are optimized with energy gradients. At the same time, the polymerizability of three of these molecules at high temperature or/and UV light conditions have also been studied experimentally. The results of the calculations show that the crytal can polymerize when...

In the present work, the optical and polymeric properties of five diacetylene derivatives have been studied by using semi - empirical molecular orbatal method PM3. Thegeometries of these molecules and the stacking parameters (d and θ) of their crystal are optimized with energy gradients. At the same time, the polymerizability of three of these molecules at high temperature or/and UV light conditions have also been studied experimentally. The results of the calculations show that the crytal can polymerize when there are the proper stacking distance (d≈0.55nm) and angle of inclination (θ≈50°).

主要报道利用半经验分子轨道方法PM3研究的五个二乙炔衍生物的结构,并预计了其分子晶体的光学和聚合性能.这些化合物的几何构型参数以及由此形成的晶体的堆积参量均用能量梯度方法优化.同时,从实验上研究了其中三个化合物的晶体在热和光环境下的聚合状况.理论预计和实验结果基本吻合.计算表明,可聚合晶体应具有适当的堆积距d(~0.55nm)和倾斜角θ(~50°).

Through the semi-experience PM3 calculation, the stacking distance d and angle of HDABS-1 HDABS-2, HDABS - 3 three butidiacetylene derivatives are 7.386 A (38.87°),6.694 A (39.77°), 6.635 A (40.19°), respectively. The experiences have demonstrated that the activity of polymerization of the compound HDABS-2 is higher than HDABS-1, Which coincides with the prediction from the stacking distance d and angle obtained through the PM3calculation.

用半经验PM3法得到了HDABS-1、HDABS-2、HDABS-33种丁二炔衍生物的堆积距和堆积角,其值分别为7.386A(38.87°)、6.694A(39.77°)、6.635A(40.19°),实验证实了衍生物HDABS—2的聚合活性比衍生物HDABS—1要高,这与由PM3法得到有堆积距和堆积角预测的结果相一致。

 
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