The driving forces for twisted or planar intramolecular charge transfer

Physical Chemistry Chemical Physics : PCCP
Cheng Zhong

Abstract

A D-A (donor-acceptor)-type chromophore may twist or flatten in its excited state to form a TICT (twisted intramolecular charge transfer) state or a PICT (planar intramolecular charge transfer) state, respectively. What is the driving force behind this twisting or planarization? Which geometry will occur for a certain D-A chromophore? To answer these questions, both fragment orbital interaction and excited state energy decomposition analyses were performed on several classical TICT/PICT molecules. Three driving forces were identified, namely, energy gap, hole-electron interactions, and excited state relaxation. The contributions of these driving forces in various types of molecules were analyzed to determine how the molecular structure affects them. The energy gap difference between the twisted and planar geometries was found to play a decisive role in most situations. Thus, evaluating the frontier orbital interactions between the donor and acceptor effectively predicts whether chromophores planarize or twist in the excited state.

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Citations

Oct 7, 2015·The Journal of Organic Chemistry·Kirara YamaguchiNorihiro Tokitoh
Jul 28, 2015·Chemical Communications : Chem Comm·Cuige ZhuXianzhang Bu
Apr 28, 2018·Chemistry : a European Journal·Seung-Chul LeeO-Pil Kwon
Dec 5, 2020·Bioorganic & Medicinal Chemistry·Manuela PetacciaGiovanna Mancini
Apr 13, 2021·Journal of Chemical Information and Modeling·Neethinathan Johnee BrittoMadhavan Jaccob
Aug 13, 2020·Angewandte Chemie·Santosh Kumar BeheraJohannes Gierschner
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Apr 30, 2020·ACS Applied Materials & Interfaces·Tian TianWenping Hu
Apr 2, 2020·The Journal of Physical Chemistry. B·Zhe Tang, Panwang Zhou

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