Role of triple bond in 1,2-diphenylacetylene crystal: A combined experimental and theoretical study.
Role of triple bond in 1,2-diphenylacetylene crystal: A combined experimental and theoretical study.
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三键在 1,2-二苯乙炔晶体中的作用：实验和理论相结合的研究。
DOI：
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发表时间：
2006
影响因子：
3.3
通讯作者：
G. U. Kulkarni
中科院分区：
文献类型：
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作者：
Reji Thomas;S. Lakshmi;S. Pati;G. U. Kulkarni
本文对1，2-二苯基乙炔分子体系进行了实验和理论研究。两种不同的几何形状的分子在晶体结构中，一个是平面和其他倾斜约6度的发生，已被调查的性质有关的炔属连接。实验的电荷密度分析表明，炔属连接体表现出非圆柱形的密度，让人联想到分子中存在的强共轭。从密度泛函理论（DFT）计算得到的炔属连接基的π轨道被发现维持苯环之间的各种共轭长度，从而给予分子以在晶体中以各种堆积构象排列自身的灵活性。有趣的是，这种扭曲所涉及的能量仅为kBT，允许文献中报道的晶体结构的几种多晶型形式。分子所承受的畸变以及相应的电荷密度分布和能量的变化都与分子电子学有关。
We have performed a combined experimental and theoretical study of the molecular system of 1,2-diphenylacetylene. The occurrence of two different geometries of the molecule in the crystal structure, one being planar and the other tilted by approximately 6 degrees , has been investigated in relation to the nature of the acetylenic linker. The experimental charge density analysis shows that the acetylenic linker exhibits a noncylindrical density reminiscent of the strong conjugation present in the molecule. The pi-orbitals of the acetylenic linker derived from density functional theory (DFT) calculations are found to sustain a variety of conjugation lengths between the phenyl rings, thereby giving flexibility to the molecule to arrange itself in various packing conformations in the crystal. It is interesting that the energy involved for such distortions is only kBT, allowing several polymorphic forms of the crystal structure as reported in the literature. The distortions entertained by the molecule and the corresponding changes in the charge density distribution and energy are all relevant to molecular electronics.