dc.creator | Santagata, Luis Nicolás | |
dc.creator | Suvire, Fernando Daniel | |
dc.creator | Enriz, Ricardo Daniel | |
dc.date.accessioned | 2021-07-15T14:00:14Z | |
dc.date.accessioned | 2022-10-15T15:00:52Z | |
dc.date.available | 2021-07-15T14:00:14Z | |
dc.date.available | 2022-10-15T15:00:52Z | |
dc.date.created | 2021-07-15T14:00:14Z | |
dc.date.issued | 2001-02-28 | |
dc.identifier | Santagata, Luis Nicolás; Suvire, Fernando Daniel; Enriz, Ricardo Daniel; Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations; Elsevier Science; Journal of Molecular Structure Theochem; 536; 2-3; 28-2-2001; 173-188 | |
dc.identifier | 0166-1280 | |
dc.identifier | http://hdl.handle.net/11336/136197 | |
dc.identifier | CONICET Digital | |
dc.identifier | CONICET | |
dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/4399904 | |
dc.description.abstract | We have reported a systematic search method, GASCOS, for open chain compounds. An extension to cyclic structures was recently reported. In this paper, we propose a more complete range of tolerance for some of the bond angles of the cyclic molecules studied. Specifically, we will accept that three consecutive bond angles associated with the ring closure condition can vary their values between certain previously fixed limits. We also introduce the concept of "family" which permit the "agglutination" of neighborhood configurations when their number is too large. Two small systems, cyclopentane and cyclohexane, were chosen to illustrate the GASCOS partially relaxed ring closure method in optimizing cyclic structures. | |
dc.language | eng | |
dc.publisher | Elsevier Science | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000006308 | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/S0166-1280(00)00630-8 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | ANALYTICAL RING CLOSURE CONDITIONS | |
dc.subject | CONFORMATIONAL SPACE SEARCH | |
dc.subject | CYCLIC COMPOUNDS | |
dc.subject | MINIMUM ENERGY CONFORMATIONAL | |
dc.subject | SYSTEMATIC CONFORMATIONAL SEARCH | |
dc.title | Partially relaxed ring closure conditions for geometrical algorithm to search the conformational space for minimum energy conformations | |
dc.type | info:eu-repo/semantics/article | |
dc.type | info:ar-repo/semantics/artículo | |
dc.type | info:eu-repo/semantics/publishedVersion | |