Theoretical calculations were conducted to investigate the optical and electronic properties of Piceatannol from as potential organic semiconductors (OSCs). To enhance the performance of OSCs, the impact of metal complexation was explored by studying the complexation of Hf with the deprotonated form of Piceatannol using the CCSD(T)/aug-cc-pVTZ-PP method. The resulting [Hf-L] complex showed higher stability, evident from its structural characteristics and binding energy. The optoelectronic characteristics of [Hf-L] were estimated using the CAM-B3LYP/6–31 + G(d,p) technique, including reorganization energy(λ), ionization potential(IP), electron affinity(EA), and bandgap(E). All molecules exhibited lower λ, consistent with IP and EA values, indicating p-type behaviour. Metal chelation led to a decreased E, λ, LUMO, and stronger EA, confirming the enhanced performance of [Hf-L] as a p-type OSC. The TD-DFT/CAM-B3LYP approach revealed that metal chelation leads to a bathochromic shift. TDM maps showed Piceatannol with local, charge transfer (CT) excitations, while [Hf-L] exhibited consistent CT excitations.

中文翻译：

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Hf(IV)金属螯合对白皮杉酚作为潜在有机半导体的电荷转移和光电特性的影响：理论研究

通过理论计算研究了白皮杉醇作为潜在有机半导体 (OSC) 的光学和电子特性。为了提高 OSC 的性能，通过使用 CCSD(T)/aug-cc-pVTZ-PP 方法研究 Hf 与去质子化形式的 Piceatannol 的络合，探讨了金属络合的影响。所得的[Hf-L]复合物显示出更高的稳定性，这从其结构特征和结合能可以明显看出。使用CAM-B3LYP/6–31 + G(d,p)技术估计[Hf-L]的光电特性，包括重组能(λ)、电离势(IP)、电子亲和力(EA)和带隙(E)。所有分子均表现出较低的 λ，与 IP 和 EA 值一致，表明 p 型行为。金属螯合导致 E、λ、LUMO 降低和 EA 更强，证实了 [Hf-L] 作为 p 型 OSC 的增强性能。 TD-DFT/CAM-B3LYP 方法揭示金属螯合会导致红移。 TDM 图显示白皮杉醇具有局部电荷转移 (CT) 激发，而 [Hf-L] 表现出一致的 CT 激发。