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

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-12-24 Epub Date: 2024-12-11 DOI:10.1021/acs.jctc.4c00698

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

引用次数: 0

Abstract

We analyze the internal conversion dynamics within the Q_y and Q_x 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.

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.