Soto-Rojo Rody, Baldenebro-López Jesús, Glossman-Mitnik Daniel
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua Chih. 31136, Mexico.
Phys Chem Chem Phys. 2015 Jun 7;17(21):14122-9. doi: 10.1039/c5cp01387a. Epub 2015 May 11.
A group of dyes derived from coumarin was studied, which consisted of nine molecules using a very similar manufacturing process of dye sensitized solar cells (DSSCs). Optimized geometries, energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and ultraviolet-visible spectra were obtained using theoretical calculations, and they were also compared with experimental conversion efficiencies of the DSSC. The representation of an excited state in terms of natural transition orbitals (NTOs) was studied. Chemical reactivity parameters were calculated and correlated with the experimental data linked to the efficiency of the DSSC. A new proposal was obtained to design new molecular systems and to predict their potential use as a dye in DSSCs.
研究了一组由香豆素衍生的染料，该组染料由九个分子组成，采用了与染料敏化太阳能电池（DSSC）非常相似的制造工艺。通过理论计算获得了优化的几何结构、最高占据分子轨道和最低未占据分子轨道的能级以及紫外可见光谱，并将它们与DSSC的实验转换效率进行了比较。研究了基于自然跃迁轨道（NTO）的激发态表示。计算了化学反应性参数，并将其与与DSSC效率相关的实验数据相关联。获得了一个新的提议，用于设计新的分子体系并预测它们作为DSSC中染料的潜在用途。
