Molecular orbital node engineering in pyrene: linking chemical reactivity with room‑temperature phosphorescence

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ID: 318881
2026
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Abstract
Abstract Substitutions at the nodal and anti-nodal positions of conjugated aromatics exert profound effects on their electronic properties, yet a systematic investigation is lacking on how these underlying quantum mechanical rules are manifested experimentally. Here, using polycyclic aromatic hydrocarbons derivatives as a model system, we systematically elucidate how nodal and anti-nodal substitutions dictate their chemical reactivity and physical properties. It is found that Sonogashira C–C coupling at the nodal position has a noticeably lower product yield than anti-nodal position under identical reflux conditions due to inhibited molecular orbital amplitude. Comprehensive spectroscopic characterization of the resulting substituted products reveals two striking photophysical differences: 1) Frontier orbital symmetry is largely conserved in node-substituted molecules, whereas the anti-nodal substitution induces strong symmetry-breaking, leading to accelerated fluorescence emission in anti-node-substituted pyrenes; 2) Nodal substitution induces the formation of charge-transfer states due to a twisted geometry, which activates room-temperature phosphorescence via improved singlet–triplet intersystem crossing. This study establishes an effective structure–property relationship linking molecular orbital symmetry to macroscopic cross-coupling reactivity and molecular photophysics within these conjugated aromatics.
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Authors Hongping Liu, Dingcheng Zhou, Wei Zhang, Xi Zhang, C. H. Yang, Baicheng Zhang, Aoyuan Cheng, Hao Su, Yang Zhang, Meng Zhou, Tao Wang, Guoqing Zhang
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Journal national science review
Year 2026
DOI
10.1093/nsr/nwag394
URL
https://doi.org/10.1093/nsr/nwag394
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