Effect of meso-pentafluorophenyl group on two-photon absorption in heterocorroles and heterocorrins

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-07 DOI:10.1039/d4cp03450c

Tejendra Banana, Swati Singh Rajput, Neelam Chandravanshi, Md Mehboob Alam

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引用次数: 0

Abstract

Owing to their high reactivity, the meso-position of corroles and corrins are usually protected by some bulky group. These groups in addition to the said purpose may also affect the photophysical properties of such systems. However, there is no systematic study in the literature exploring this effect. In this work, we target to answer how the meso-substitution affects the photophysical properties in some heterocorroles and heterocorrins. We considered one of the commonly used substitutions i.e., pentafluorophenyl (-PFPh) at meso positions of 26 heterocorroles and heterocorrins. We employed the state-of-the-art CC2 method in conjunction with resolution-of-identity approximation to study the charge-transfer and one- and two-photon absorption in these systems. It is further explored using a four-state model that helps in understanding the contribution of various transition dipole moments and their relative orientation. At the end, we also investigated the effect of other substitutions such as -CH₃, -CF₃, -C₂H₃, -OMe, -Phenyl, and -Tolyl on two-photon activity.

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间五氟苯基对杂环戊烯和杂环丁烯双光子吸收的影响

由于它们的高反应性，腐蚀性物质和 corrins 的中间位置通常会受到一些大分子基团的保护。除了上述目的之外，这些基团还可能影响此类体系的光物理特性。然而，目前还没有文献对这种影响进行系统的研究。在这项工作中，我们的目标是回答介取代如何影响一些杂环戊烯和杂环丁烯的光物理性质。我们考虑了 26 种杂环戊烯和杂环丁烯的中位常用替代物之一，即五氟苯基（-PFPh）。我们采用了最先进的 CC2 方法并结合同一性解析近似来研究这些体系中的电荷转移以及单光子和双光子吸收。我们使用四态模型对其进行了进一步探讨，该模型有助于理解各种过渡偶极矩的贡献及其相对取向。最后，我们还研究了 -CH3、-CF3、-C2H3、-OMe、-Phenyl 和 -Tolyl 等其他取代对双光子活性的影响。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.