Published January 21, 2026
| Version v1
Dataset
Open
Mechanistic Insights into Luminol Chemiluminescence: The Role of Peroxide Bond Cleavage and N₂ Loss
Authors/Creators
- 1. Universitat de València Institut de Ciència Molecular
-
2.
Universitat de València
Description
This repository contains XYZ files with the Cartesian coordinates of optimised key geometries involved in the chemiluminescence mechanisms of luminol proposed in the associated main article. The dataset includes optimised stationary points (minima and transition states) as well as geometries obtained from two-dimensional scan of the potential energy surface, all calculated at the CASSCF level using a bicyclic endoperoxide (R-EP) as a reduced model of luminol.
Files
SCAN_2D.zip
Files
(62.0 kB)
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md5:cc8bd6f0c992a912ce86ef2c2a4ac5b1
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606 Bytes | Download |
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md5:b6b7c6c5b0189003620c70c06c95e112
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606 Bytes | Download |
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md5:432901a0af068ecd0573589f9504bf08
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606 Bytes | Download |
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md5:112bae3994a7b9c2df411fbe0225fa74
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606 Bytes | Download |
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md5:513e50b222ce1c1718c587c32a71ace9
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606 Bytes | Download |
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md5:778181bb15d8e77cce145b31eaefa1fd
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59.0 kB | Preview Download |
Additional details
Funding
- Ministerio de Ciencia, Innovación y Universidades
- PID2021-127199NB-I00
- Ministerio de Ciencia, Innovación y Universidades
- PRE2022-101260
- Generalitat Valenciana
- CIAICO/2022/121
- Ministerio de Ciencia, Innovación y Universidades
- RYC2023-044677-I