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在聚合的TMP中为ESIPT的悬挂水分子桥梁:理论研究

Lopa Paul¹, Suman Das¹

¹Biophysical Chemistry Laboratory, Physical Chemistry Section, Department of Chemistry, Jadavpur University, 188, Raja S.C. Mallick Rd, Kolkata 700032, India.

The journal of physical chemistry. A

|August 24, 2023

概括

激发状态的质子转移在2 - - - - - - - - - - - - - - (TMP) 聚合物中仅发生在水中. 这种聚合诱导的排放是由水分子的排列驱动的,导致激发状态的电荷转移.

科学领域:

摄影化学的使用.
理论化学理论化学
超分子化学超分子化学

背景情况:

最近的实验观察到激发状态的质子转移在水中的2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 甲基 (TMP) 聚合物中.
在TMP中聚合诱导的排放 (AIE) 现象需要进一步的理论阐明.

研究的目的:

在TMP聚合物中理论上研究激发状态质子转移 (ESPT) 的机制.
了解溶剂分子在TMP的ESPT和AIE中的作用.
为了证实对TMP光物理行为的实验发现.

主要方法:

密度函数理论 (DFT) 和时间依赖的DFT (TDDFT) 计算.
明确包括溶剂分子 (水,甲醇,DMSO).
分析潜在能量扫描 (PES),边境分子轨道 (FMOs),分子静电潜力 (MEP) 和红外频率.

主要成果:

TMP二元体的和两种形式都存在于激发状态,只存在于水中.
水分子的桥梁对齐促进了激发状态下的分子间质子转移.
计算结果完全证实了实验辐射光谱,并验证了AIE现象.

结论:

在TMP聚合物中水分子的特殊排列是激发状态电荷转移和ESPT的唯一原因.
由水分子介导的分子间相互作用对于在TMP中观察到的AIE至关重要.
理论发现提供了对TMP在不同溶剂中的光物理行为的全面了解.

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