El-Mansy M A M, El-Nahass M M
Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Sep 15;130:568-73. doi: 10.1016/j.saa.2014.03.118. Epub 2014 Apr 13.
In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of Perylene-66 were reported. The FT-IR spectrum of Perylene-66 is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that Perylene-66 is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.6 Debye) and lower HOMO-LUMO energy gap of 3.2 eV.
在本研究中，报道了对苝-66分子结构和振动频率的实验与理论相结合的研究。在固相下记录了苝-66的傅里叶变换红外光谱。利用6-311G(d,p)基组，通过密度泛函理论/ B3LYP方法计算了平衡几何结构、简谐振动频率、热化学参数、总偶极矩和最高已占分子轨道-最低未占分子轨道能量。结果表明，苝-66因其较高的计算偶极矩值（3.6德拜）和较低的最高已占分子轨道-最低未占分子轨道能隙3.2电子伏特，非常推荐作为一种在光电器件中有许多应用前景的结构。
