Mydlova Lucia, Sahraoui Bouchta, El-Ghayoury Abdelkrim, Berdowski Janusz, Migalska-Zalas Anna, Makowska-Janusik Malgorzata
Faculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.
LPHIA, University of Angers, Bd Lavoisier 2, 49045 Angers, France.
Molecules. 2024 Aug 6;29(16):3720. doi: 10.3390/molecules29163720.
The presented work concerns computational investigations of the physical properties of composite materials based on polymer matrix and nonlinear optical (NLO) active chromophores. The structural, electronic, and optical properties of selected tetrathiafulvalene (TTF)-based chromophores have been calculated using quantum chemical methods. The polymer matrix changes the physical properties of the inserted chromophores influencing their optical parameters. To explain the mechanism of the NLO signal occurrence from the composites based on poly(methyl methacrylate) (PMMA) matrix and TTF chromophores, their structures are modeled using the classical molecular dynamics. In consequence, the structural properties of the composites are discussed according to the NLO requirements. By developing the theoretical model based on a discrete multipole local field approach, the impact of polymer matrix on the optical properties of chromophores is explained.
本文工作涉及基于聚合物基体和非线性光学（NLO）活性发色团的复合材料物理性质的计算研究。使用量子化学方法计算了所选基于四硫富瓦烯（TTF）的发色团的结构、电子和光学性质。聚合物基体改变了插入发色团的物理性质，影响其光学参数。为了解释基于聚甲基丙烯酸甲酯（PMMA）基体和TTF发色团的复合材料产生NLO信号的机制，使用经典分子动力学对其结构进行建模。结果，根据NLO要求讨论了复合材料的结构性质。通过基于离散多极局部场方法建立理论模型，解释了聚合物基体对发色团光学性质的影响。
