Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool

Le résumé fourni par la source

This Zenodo repository provides the computational data associated with the conformational and thermodynamic analysis of the three flexible terpenic alcohols studied in the work entitled “Ensemble-Based Descriptor Analysis of Flexible Odorants: Conformational Landscapes of Geraniol, Nerol, and Linalool”. The associated research article has been submitted for publication in J. Phys. Chem. A. The dataset is organized into four main folders, each containing separate subfolders for geraniol/, nerol/, and linalool/: 1-Search/ contains the TorsiFlex input and output files associated with the conformational exploration and the structures optimized at the MPWB1K/6-31+G(d,p) level. 2-MsTor/ contains the files used for the multistructural torsional-anharmonicity calculations performed with MsTor. 3-wb97xd/ contains the data from the ωB97X-D/def2-TZVP calculations used to assess the sensitivity of the conformational energetics to the electronic-structure description. 4-ccsdt/ contains the corresponding DLPNO-CCSD(T)/def2-TZVP calculations used as an additional high-level assessment of the conformer energetics. These data document the conformational searches and subsequent thermodynamic and electronic-structure analyses reported in the manuscript. They provide the structural and energetic information underlying the multistructural thermodynamic treatment, descriptor-based analysis, principal component analysis, clustering analysis, assessment of torsional anharmonicity, and evaluation of the sensitivity of the compact–extended conformational balance to the electronic-structure method. The conformational exploration was performed with TorsiFlex, using Gaussian for the optimization and characterization of the conformers. Molecular geometries can be visualized with standard molecular-structure visualization programs such as MOLDEN (https://www.theochem.ru.nl/molden/).

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