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首页> 外文会议>Conference on Liquid Crystals; 20031013-20031017; Zakopane; PL >Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4'-cyano biphenyl (6O2OCB)
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Quantum chemical DFT calculations of electronic and geometric structure of 4-(2-hexyloxy-ethoxy)-4'-cyano biphenyl (6O2OCB)

机译：4-（2-己氧基-乙氧基）-4'-氰基联苯（6O2OCB）的电子和几何结构的量子化学DFT计算

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Density functional theory (DFT) calculations for 6O2OCB cyano biphenyl derivative were performed (using StoBe code). Total energy was calculated for different possible conformations of the rod-like molecule and the optimal conformation was found for the terminal chain lying in the plane of attached phenyl ring, whereas the rings of biphenyl were twisted ca. 35°. The calculation of molecular geometry with removal of restrictions for all atoms changed rod-like shape of molecule towards banana-like with the angle between axes of phenyl rings and chain ca. 150°. Electron densities for the lowest energy conformations were studied showing the decay of electron cloud at 2A. Finally the interactions of two molecules both rod-like and banana-like were also analyzed for different positions of rigid cores vs. terminal chains. Minimum energy criterion was used for each geometry of the system. It was found that rod-like conformations has reached the lowest energy for slightly shifted position of molecules whereas banana-like were packed close together. Many conformations with similar energies may give some hints towards interpretation of rich polymorphism of 6O2OCB which has been observed experimentally.
机译：进行了6O2OCB氰基联苯衍生物的密度泛函理论（DFT）计算（使用StoBe代码）。计算了棒状分子的各种可能构象的总能量，并且发现了位于连接的苯环平面内的末端链的最佳构象，而联苯环则被扭曲了。 35°。除去所有原子的限制后，分子几何结构的计算将分子的杆状形状变为香蕉状，并具有苯环和链的轴线之间的夹角ca。 150°。研究了最低能量构象的电子密度，显示了2A时电子云的衰减。最后，还针对刚性核与末端链的不同位置，分析了杆状和香蕉状两个分子的相互作用。最小能量标准用于系统的每个几何。已经发现，棒状构象对于分子的轻微移位位置已经达到最低能量，而香蕉状构象紧密堆积在一起。具有相似能量的许多构象可能为解释6O2OCB的丰富多态性提供一些暗示，该现象已通过实验观察到。

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