dc.creator | Zamora, Miguel Angel | |
dc.creator | Suvire, Fernando Daniel | |
dc.creator | Enriz, Ricardo Daniel | |
dc.date.accessioned | 2021-11-23T14:47:51Z | |
dc.date.accessioned | 2022-10-15T08:57:38Z | |
dc.date.available | 2021-11-23T14:47:51Z | |
dc.date.available | 2022-10-15T08:57:38Z | |
dc.date.created | 2021-11-23T14:47:51Z | |
dc.date.issued | 2008-01-30 | |
dc.identifier | Zamora, Miguel Angel; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis; John Wiley & Sons Inc; Journal of Computational Chemistry; 29; 2; 30-1-2008; 280-290 | |
dc.identifier | 0192-8651 | |
dc.identifier | http://hdl.handle.net/11336/147221 | |
dc.identifier | 1096-987X | |
dc.identifier | CONICET Digital | |
dc.identifier | CONICET | |
dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/4367700 | |
dc.description.abstract | The multidimensional conformational potential energy hypersurfaces (PEHSs) for cis-cis-cis 1,4,7 cyclononatriene (I), Tribenzocyclononatriene (TBCN) (II), and cis-cis-cis cyclic triglycine (III) were comprehensively investigated at the Hartree-Fock (HF/6-31G(d)) and density functional theory (B3LYP/6-31G(d,p)) levels of theory. The equilibrium structures, their relative stability, and the transition state (TS) structures involved in the conformational interconversion pathways were analyzed. Altogether, four geometries (two low-energy conformations and two transition states) were found to be important for a description of the conformational features of compounds I-III. B3LYP/aug-cc-pvdz//B31YP/6-31G(d,p) and MP2/6-31G(d,p)//B3LYP/6-31G(d,p) single point calculations predict that the conformational interconversion between crown and twist forms requires 14.01, 26.71, and 17.79 kcal/mol for compounds I, II, and III, respectively, which is in agreement with the available experimental data. A topological study of the conformational PEHSs of compounds I-III was performed. Our results allow us to form a concise idea about the internal intricacies of the PEHSs of compounds I-III, describing the conformations as well as the conformational interconversion process in these hypersurfaces. | |
dc.language | eng | |
dc.publisher | John Wiley & Sons Inc | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/jcc.20789 | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1002/jcc.20789 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | AB INITIO | |
dc.subject | CYCLIC-TRYGLICINE | |
dc.subject | CYCLONONATRIENE | |
dc.subject | DFT CALCULATIONS | |
dc.subject | RING INVERSION | |
dc.subject | TRIBENZOCYCLONONATRIENE | |
dc.title | Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:ar-repo/semantics/artículo | |
dc.type | info:eu-repo/semantics/publishedVersion | |