Experimental and theoretical physicochemical study of a new dispirocompound: 4′-(4-fluorophenyl)-2′,7-dimethyl-1,4-dihydro-3<i>H</i>-dispiro[cyclopent[<i>b</i>]indol-2,5′-[1,2]oxazinan-6′3"-indolin]-2",3-dione
| dc.contributor.author | Satheeshkumar, Rajendran | |
| dc.contributor.author | Montecinos, Rodrigo | |
| dc.contributor.author | Vera, Ariesny | |
| dc.contributor.author | Prasad, Karnam Jayarampillai Rajendra | |
| dc.contributor.author | Kaminsky, Werner | |
| dc.contributor.author | Salas, Cristian O. | |
| dc.date.accessioned | 2025-01-20T23:53:25Z | |
| dc.date.available | 2025-01-20T23:53:25Z | |
| dc.date.issued | 2021 | |
| dc.description.abstract | We present Et3N mediated synthesis of a novel dispirocompound from 5-methyl-2-(4'-fluorophenylidine)-1-oxo-1,2,3,8-tetrahydrocyclopent[b]indole, isatin, and sarcosine through 1,3-dipolar cycloaddition reaction. The crystal structure of synthesised compound, 4'-(4-fluorophenyl)-2',7-dimethyl-1,4-dihydro-3H-dispiro[cyclopent[b]indol-2,5'-[1,2]oxazinan-6',3 ''-indolinl-2 '',3-dione is reported. FT-IR, H-1 and C-13 NMR chemical shifts as measured and calculated using B3LYP method with the 6-311G(d,p) basis set in gas phase were found in good agreement. The optimized geometry of the dispirocompound was compared with experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), Non-covalent interactions and Hirshfeld Surface analysis, Non-linear optical (NLO) properties and frontier molecular orbitals (FMO) identified chemically active sites of the dispirocompound responsible for its chemical reactivity. (C) 2020 Elsevier B.V. All rights reserved. | |
| dc.fuente.origen | WOS | |
| dc.identifier.doi | 10.1016/j.molstruc.2020.129431 | |
| dc.identifier.eissn | 1872-8014 | |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.uri | https://doi.org/10.1016/j.molstruc.2020.129431 | |
| dc.identifier.uri | https://repositorio.uc.cl/handle/11534/94962 | |
| dc.identifier.wosid | WOS:000609155200016 | |
| dc.language.iso | en | |
| dc.revista | Journal of molecular structure | |
| dc.rights | acceso restringido | |
| dc.subject | Dispiroheterocycle | |
| dc.subject | XRD analysis | |
| dc.subject | DFT studies | |
| dc.subject | NBO & NLO analysis | |
| dc.subject | Hirshfeld surface analysis | |
| dc.subject.ods | 03 Good Health and Well-being | |
| dc.subject.odspa | 03 Salud y bienestar | |
| dc.title | Experimental and theoretical physicochemical study of a new dispirocompound: 4′-(4-fluorophenyl)-2′,7-dimethyl-1,4-dihydro-3<i>H</i>-dispiro[cyclopent[<i>b</i>]indol-2,5′-[1,2]oxazinan-6′3"-indolin]-2",3-dione | |
| dc.type | artículo | |
| dc.volumen | 1227 | |
| sipa.index | WOS | |
| sipa.trazabilidad | WOS;2025-01-12 |