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Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of (S)-2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one
| Indexado |
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| DOI | 10.1016/J.MOLSTRUC.2024.138652 | ||||
| Año | 2024 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
Abstract
An important finding is that the ketalization of 2‑bromo-3-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-1-phenylprop-2-en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di‑tert‑butyl‑4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1H, 13C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6–31++G(d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Khalilov, Ali. N. | Hombre |
Azerbaijan State University of Economics (UNEC) - Azerbaiyán
Baku State University - Azerbaiyán Azerbaijan State Econ Univ UNEC - Azerbaiyán Baku State Univ - Azerbaiyán |
| 2 | Cisterna, Jonathan | Hombre |
Universidad Católica del Norte - Chile
Universidad de Antofagasta - Chile |
| 3 | CARDENAS-MANCILLA, ALEJANDRO | Hombre |
Universidad de Antofagasta - Chile
|
| 4 | Tuzun, Burak | - |
Cumhuriyet Üniversitesi - Turquía
Sivas Cumhuriyet Univ - Turquía |
| 5 | Erkan, Sultan | - |
Cumhuriyet Üniversitesi - Turquía
Cumhuriyet Univ - Turquía |
| 6 | GURBANOV, ATASH, V | - |
Centro de Quimica Estrutural - Portugal
Baku State University - Azerbaiyán Western Caspian University Baku - Azerbaiyán Univ Lisbon - Portugal Western Caspian Univ - Azerbaiyán |
| 7 | BRITO-BOBADILLA, IVAN LEANDRO | Hombre |
Universidad de Antofagasta - Chile
|
| Fuente |
|---|
| Fundação para a Ciência e a Tecnologia |
| Universidad de Antofagasta |
| Universidad Católica del Norte |
| Baki Dövlət Universiteti |
| VRIDT-UCN |
| Instituto Superior Técnico |
| VRIIP-UA |
| Fundacao para a Ciencia e a Tecnologia (FCT) (Portugal) |
| UNEC |
| Vicerrectoría de Investigación, Innovación y Postgrado |
| Dirección de Investigación y Análisis de la Producción Científica |
| At Vicerrectoría de Investigación y Desarrollo Tecnológico |
| Agradecimiento |
|---|
| The authors acknowledge Vicerrector\u00EDa de investigaci\u00F3n, Innovaci\u00F3n y Postgrado (VRIIP-UA), Direcci\u00F3n de Gesti\u00F3n de la investigaci\u00F3n (DGI-UA) of the Universidad de Antofagasta (Chile), At Vicerrector\u00EDa de Investigaci\u00F3n y Desarrollo Tecnol\u00F3gico (VRIDT-UCN), Direcci\u00F3n de Investigaci\u00F3n y An\u00E1lisis de la Producci\u00F3n Cient\u00EDfica (DIAPC-UCN) of the Universidad Cat\u00F3lica del Norte, Chile, UNEC and Baku State University (Azerbaijan). This work also has been supported by the Funda\u00E7\u00E3o para a Ci\u00EAncia e a Tecnologia (FCT) (Portugal) , projects UIDB/00100/2020 , UIDP/00100/2020 and LA/P/0056/2020 of Centro de Qu\u00EDmica Estrutural. A.V.G. thank FCT and Instituto Superior T\u00E9cnico ( DL 57/2016 , L 57/2017 and CEEC Institutional 2018 Programs , Contracts no: IST-ID/110/2018 ). The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources, Turkiye). |
| The authors acknowledge Vicerrector\u00EDa de investigaci\u00F3n, Innovaci\u00F3n y Postgrado (VRIIP-UA), Direcci\u00F3n de Gesti\u00F3n de la investigaci\u00F3n (DGI-UA) of the Universidad de Antofagasta (Chile), At Vicerrector\u00EDa de Investigaci\u00F3n y Desarrollo Tecnol\u00F3gico (VRIDT-UCN), Direcci\u00F3n de Investigaci\u00F3n y An\u00E1lisis de la Producci\u00F3n Cient\u00EDfica (DIAPC-UCN) of the Universidad Cat\u00F3lica del Norte, Chile, UNEC and Baku State University (Azerbaijan). This work also has been supported by the Funda\u00E7\u00E3o para a Ci\u00EAncia e a Tecnologia (FCT) (Portugal) , projects UIDB/00100/2020 , UIDP/00100/2020 and LA/P/0056/2020 of Centro de Qu\u00EDmica Estrutural. A.V.G. thank FCT and Instituto Superior T\u00E9cnico ( DL 57/2016 , L 57/2017 and CEEC Institutional 2018 Programs , Contracts no: IST-ID/110/2018 ). The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources, Turkiye). |
| The authors acknowledge Vicerrectoria de investigacion, Innovacion y Postgrado (VRIIP-UA), Direccion de Gestion de la investigacion (DGI- UA) of the Universidad de Antofagasta (Chile), At Vicerrectoria de Investigacion y Desarrollo Tecnologico (VRIDT-UCN), Direccion de Investigacion y Analisis de la Produccion Cientifica (DIAPC-UCN) of the Universidad Catolica del Norte, Chile, UNEC and Baku State University (Azerbaijan). This work has been supported by the Fundacao para a Ciencia e a Tecnologia (FCT) (Portugal), projects UIDB/00100/2020 (DOI: 10.54499/UIDB/00100/2020, UIDP/00100/2020 (DOI: 10.54499/UIDP/00100/2020) and LA/P/0056/2020 (DOI: 10.54499/ LA/P/0056/2020) of Centro de Quimica Estrutural. A.V.G. is grateful to FCT and Instituto Superior Tecnico (DL 57/2016 and L57/2017 Programs, Contract no: IST-ID/110/2018). The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources, Turkiye). |
