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 TorsiFlex input and output files associated with the conformational exploration 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. The contents of the zip file are organized into three folders, one for each terpenoid: GERANIOL/, NEROL/, and LINALOOL/. These folders document the conformational searches performed in this work and provide the structural data used as the basis for the subsequent multistructural thermodynamic, descriptor-based, principal component analysis, and clustering analyses discussed in the manuscript. The conformational exploration was performed with TorsiFlex, using Gaussian electronic-structure calculations for the optimization and characterization of the conformers. The optimized structures were refined at the MPWB1K/6-31+G(d,p) level. Molecular geometries can be visualized with standard molecular-structure visualization programs such as MOLDEN (https://www.theochem.ru.nl/molden/).

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.