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互补的绝热和非绝热方法用于理解卟啉衍生物中的内转换动力学。

Complementing Adiabatic and Nonadiabatic Methods To Understand Internal Conversion Dynamics in Porphyrin Derivatives.

作者信息

Rukin Pavel S, Fortino Mariagrazia, Prezzi Deborah, Rozzi Carlo Andrea

机构信息

Istituto Nanoscienze - CNR, via Campi 213/A, 41125 Modena, Italy.

Dipartimento di Scienze della Salute, Università di Catanzaro, 88100 Catanzaro, Italy.

出版信息

J Chem Theory Comput. 2024 Dec 24;20(24):10759-10769. doi: 10.1021/acs.jctc.4c00698. Epub 2024 Dec 11.

DOI:10.1021/acs.jctc.4c00698
PMID:39662887
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11673133/
Abstract

We analyze the internal conversion dynamics within the and excited states of both bare and functionalized porphyrins, which are known to exhibit significantly different time constants experimentally. Through the integration of two complementary approaches, static calculation of per-mode reorganization energies and nonadiabatic molecular dynamics, we achieve a comprehensive understanding of the factors determining the different behavior of the two molecules. We identify the key normal and essential modes responsible for the population transfer between excited states and discuss the efficacy of different statistical and nonstatistical analyses in providing a full physics-based description of the phenomenon.

摘要

我们分析了裸卟啉和功能化卟啉的激发态内的内转换动力学，实验表明这两种卟啉具有显著不同的时间常数。通过整合两种互补方法，即对每个模式的重组能进行静态计算以及非绝热分子动力学，我们全面了解了决定这两种分子不同行为的因素。我们确定了负责激发态之间布居转移的关键正则模式和基本模式，并讨论了不同统计和非统计分析在基于物理的完整现象描述中的有效性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3899/11673133/fda61158010f/ct4c00698_0008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3899/11673133/73a66cd496f5/ct4c00698_0006.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3899/11673133/fda61158010f/ct4c00698_0008.jpg

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