El-Mansy M A M, El-Bana M S, Fouad S S
Molecular Modeling Simulation Group, Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Nano-Science & Semiconductor Laboratories, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Apr 5;176:99-105. doi: 10.1016/j.saa.2016.12.040. Epub 2017 Jan 3.
We have systematically calculated various physical characteristics such as optimized molecular structural parameters, vibrational frequencies, HOMO-LUMO energy gap, total dipole moment and thermochemical parameters: nuclear repulsion energy, ionization energy, electron affinity, global hardness, electronic chemical potential, global electrophilicity index and finally softness (ζ) using DFT/B3LYP utilizing 6-311G(d,p) basis set for 3-Hydroxy-1-Phenyl-Pyridazin-6(2H)one (HPHP). Also, HPHP nonlinear optical (NLO) properties have been checked by DFT/B3LYP utilizing 6-311G(d,p) basis set. In addition, we have investigated the influence of exposure to UV radiation on HPHP physical properties at the same level of theory. Our results show that HPHP possesses a dipole moment (2.68Debye) and HOMO-LUMO energy gap of 3.99eV that emphasize its high applicability for manufacturing photovoltaic devices such as solar cells. After exposure to UV radiation, the HPHP dipole moment has been lowered from 2.68 to 2.3Debye due to UV radiation. Moreover, a double spin in HPHP has been observed, as electrons are aligned according to their spin state. Electrons (spin ↑) and (spin ↓) are aligned in alpha and beta levels with energy gaps 3.82 and 3.17eV, respectively. This anomalous behavior may be justified by considering that HPHP undergoes anomalous Zeeman-like effect. The presence of this phenomenon in HPHP introduces it as a modern organic semiconductor which has high applicability to be used in modern spintronics.
我们使用密度泛函理论（DFT）/B3LYP方法，采用6-311G(d,p)基组，系统地计算了3-羟基-1-苯基哒嗪-6(2H)酮（HPHP）的各种物理特性，如优化的分子结构参数、振动频率、最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙、总偶极矩和热化学参数：核排斥能、电离能、电子亲和能、全局硬度、电子化学势、全局亲电性指数，最后还有软度（ζ）。此外，还利用DFT/B3LYP方法，采用6-311G(d,p)基组检查了HPHP的非线性光学（NLO）性质。另外，我们在相同理论水平下研究了紫外线辐射对HPHP物理性质的影响。我们的结果表明，HPHP具有2.68德拜的偶极矩和3.99电子伏特的HOMO-LUMO能隙，这突出了其在制造太阳能电池等光电器件方面的高适用性。暴露于紫外线辐射后，由于紫外线辐射，HPHP的偶极矩从2.68降低到了2.3德拜。此外，观察到HPHP中存在双自旋，因为电子根据其自旋状态排列。电子（自旋↑）和（自旋↓）分别在α和β能级排列，能隙分别为3.82和3.17电子伏特。这种异常行为可以通过考虑HPHP经历了类似反常塞曼效应来解释。HPHP中这种现象的存在使其成为一种现代有机半导体，在现代自旋电子学中有很高的应用适用性。
