Departamento de Química Física y Analítica, Facultad de CC. Experimentales, Universidad de Jaén, Paraje las Lagunillas, Spain.
J Chem Phys. 2010 Feb 14;132(6):064901. doi: 10.1063/1.3309585.
In the present work, we have studied from a theoretical perspective the geometry and electronic properties of the series of related compounds 2,5-bis(phenylethynyl)-1,3,4-thiadiazole, 2,5-bis(phenylethynyl)-1,3,4-oxadiazole, and 2,5-bis(phenylethynyl)-1,2,4-triazole as candidates for electron-conducting polymers and compounds with desirable (opto)electronic properties. The effect of the ethynyl group (-C[Triple Bond]C-) on the structure and electronic properties was also studied. The influence of planarity on electrical conductivity has been studied by a natural-bond-orbital analysis. The (opto)electronic properties and conducting capability were investigated through the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, excitation energy, bond length alternation, LUMO energy, electron affinities, and intramolecular reorganization energy. Finally, the evolution of some properties such as optical bandgap and electron affinity with the increase of the number of repeat units in the oligomer chain has been checked.
在本工作中，我们从理论角度研究了一系列相关化合物 2,5-双（苯乙炔基）-1,3,4-噻二唑、2,5-双（苯乙炔基）-1,3,4-恶二唑和 2,5-双（苯乙炔基）-1,2,4-三唑的几何形状和电子性质，这些化合物是电子导电聚合物和具有理想（光电）性质的化合物的候选物。我们还研究了乙炔基（-C≡C-）对结构和电子性质的影响。通过自然键轨道分析研究了平面性对电导率的影响。通过最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙、激发能、键长交替、LUMO 能量、电子亲合能和分子内重组能研究了（光电）性质和导电能力。最后，检查了一些性质（如光学带隙和电子亲和能）随低聚物链中重复单元数的增加而变化的情况。
