DFT-optimized structures and ORCA output files for salicylaldehyde acylhydrazone probes

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Pengcheng Zhang
DOI: 10.5281/zenodo.18205912
Cited by: 0

Abstract

This dataset contains: xyz files in all calculation, including structures of free probes (SBH, SSH, SNH, SNH-OH) and their Al³⁺ complexes. ORCA output (.out) files with DFT/TDDFT calculation details. Used in the manuscript: "Substituent Effects on the Electronic Structures and Fluorescent Properties of Salicylaldehyde Acylhydrazone Probes".

Fields of Study & Subjects

Molecular Sensors and Ion Detection Photochemistry and Electron Transfer Studies Advanced Chemical Physics Studies

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
10 January 2026
Document type
Dataset