C-H ACTIVATION REACTIONS CATALYSED BY TRANSITION METALS IN SYNTHESIS AND FUNCIONALISATION OF HETEROCYCLES. NEW SYNTHETIC APPLICATIONS AND COMPUTER MODELS (Q3168882): Difference between revisions

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(‎Changed label, description and/or aliases in en: translated_label)
(‎Removed claim: summary (P836): The FINALITY OF THIS PROJECT is framed within the GENERAL ADVANCE OF KNOWING IN THE AREA OF CHEMICAL SINTESIS AND THE GENERAL OBJECTIVE IS THE DEVELOPMENT OF METODS OF FORMATION OF C-C effective and selective linkages Based on C-H ACTIVITY REACTIONS catalysed by TRANSICATION METALS, being GENERAL APPLICATION FOR OBTENTION molecules WITH RELEVANT BIOLOGICAL ACTIVITY AND/OR NATURAL PRODUCTS, DOING SPECIAL emphasis on ASIMETRICA CATALISIS._x000D_...)
Property / summary
The FINALITY OF THIS PROJECT is framed within the GENERAL ADVANCE OF KNOWING IN THE AREA OF CHEMICAL SINTESIS AND THE GENERAL OBJECTIVE IS THE DEVELOPMENT OF METODS OF FORMATION OF C-C effective and selective linkages Based on C-H ACTIVITY REACTIONS catalysed by TRANSICATION METALS, being GENERAL APPLICATION FOR OBTENTION molecules WITH RELEVANT BIOLOGICAL ACTIVITY AND/OR NATURAL PRODUCTS, DOING SPECIAL emphasis on ASIMETRICA CATALISIS._x000D_ _x000D_ ASI, this PROJECT is CENTRATED IN THE STUDY OF THE C-H ACTIVACATION REACTIONS OF ARENAs catalysed by TRANSICTION METALS, FOR THE SINTESIS AND FUNCTIONALISATION OF heterocycles CONTROL THE MEDITITUTE SELECTIVITY ELECTRONIC FACTORS OF THE SUSTRATE Ownership, DIRECTOR GROUPS AND/OR LIGANDS EXTERNAL. THE REACTIONS OF ALQUENILACION AND ARILACION C-H CATALYSED BY PD(II) AND RH (III) OF HETERO(ARENES) BOTH INTRA- AND INTERMOLECULAR TO ACCESS HETEROCICLIC SYSTEMS OF INTEREST WILL BE STUDIED, ALSO STUDYING THE POSSIBILITY OF CASCADING REACTIONS AND ANALYSING THE POSSIBILITY OF GENERATING COMPOUNDS WITH AXIAL CHIRALITY. THE GENERATION OF TERTIARY AND QUATERNARY CENTERS WILL ALSO BE STUDIED THROUGH REACTIONS OF ALILACION C-H ITRAMOLECULAR TO ACCESS MEDIUM-SIZED HETEROCYCLES, CONTROLLING BOTH REGIOSELECTIVITY AND STEREOELECTIVITY. TO DO THIS, SPECIAL EMPHASIS WAS PLACED ON THE USE OF NEW CHIRAL LIGANDS FOR PD(II), AND THE APPLICATION OF CHEAP AND ABUNDANT METAL COMPLEXES SUCH AS CO(III) IN THIS TYPE OF REACTIONS WILL BE STUDIED. FINALLY, TRANSITION METAL COMPLEXES, MAINLY RH(III) AND CO(III) WITH DISITINTH TYPES OF LIGANDS, WILL BE USED TO DEVELOP NEW C-H ADDITION PROCEDURES TO DOUBLE POLAR BONDS. THE ADDITION TO N-ACILIMINS OR N-ACILIMNIES OBTAINED FROM CYCLIC ALPHA-HYDROXYLACTAMAS AND BICICLICS WOULD RESULT IN INTER AND INTRAMOLECULAR ALPHA-AMIDOALKYLATION REACTIONS AS AN ALTERNATIVE TO ORGANOCATALITIC PROCESSES. In all cases, the synthetic utility of the developed processes will be presented by applying them to the preparation of natural products or analyses with biological activities of interest._x000D_ _x000D_ The EXPERIMENTAL STUDY will be complemented by a COMPUTIONAL approach. ON THE ONE HAND, THE AIM IS TO DEVELOP NEW QSRR COMPUTATIONAL MODELS OF MULTI-TARGET OR MULTI-OBJECTIVE TYPE CAPABLE OF MAKING PREDICTIONS THAT SERVE AS A GUIDE IN AN EFFICIENT SEARCH FOR OPTIMAL CONDITIONS OF REACTION. IT WILL AIM TO ESTABLISH A QSRR RELATIONSHIP BETWEEN STRUCTURAL AND PHYSICAL-CHEMICAL PARAMETERS OF A LIGAND OR CHIRAL CATALYST AND THE ENANTIOMERICO EXCESS, WHICH ALLOWS US TO DESIGN NEW CATALITIC SYSTEMS TO INCREASE THE EFFICIENCY OF THE DIFFERENT TYPES OF REACTION PROPOSED IN THIS PROJECT. LIKEWISE, IN THE BIOLOGICAL ACTIVITY OF THE OBTAINED COMPOUNDS, THE DEVELOPMENT OF NEW MULTI-OBJECTIVE COMPUTATIONAL MODELS IS PROPOSED TO PREDICT DIFFERENT PARAMETERS OF BIOLOGICAL ACTIVITY AND/OR TOXICITY FOR INTERACTION WITH DIFFERENT BIOLOGICAL TARGETS, ON THE ONE HAND, OF OUR COMPOUNDS (QSAR/QSTR MODELS) AND, ON THE OTHER, OF COMPLEXES OF THESE COMPOUNDS WITH NANOPARTICULAE, NANOTUBES, ETC. (NQSTR/NSPR MODELS). (English)
 
Property / summary: The FINALITY OF THIS PROJECT is framed within the GENERAL ADVANCE OF KNOWING IN THE AREA OF CHEMICAL SINTESIS AND THE GENERAL OBJECTIVE IS THE DEVELOPMENT OF METODS OF FORMATION OF C-C effective and selective linkages Based on C-H ACTIVITY REACTIONS catalysed by TRANSICATION METALS, being GENERAL APPLICATION FOR OBTENTION molecules WITH RELEVANT BIOLOGICAL ACTIVITY AND/OR NATURAL PRODUCTS, DOING SPECIAL emphasis on ASIMETRICA CATALISIS._x000D_ _x000D_ ASI, this PROJECT is CENTRATED IN THE STUDY OF THE C-H ACTIVACATION REACTIONS OF ARENAs catalysed by TRANSICTION METALS, FOR THE SINTESIS AND FUNCTIONALISATION OF heterocycles CONTROL THE MEDITITUTE SELECTIVITY ELECTRONIC FACTORS OF THE SUSTRATE Ownership, DIRECTOR GROUPS AND/OR LIGANDS EXTERNAL. THE REACTIONS OF ALQUENILACION AND ARILACION C-H CATALYSED BY PD(II) AND RH (III) OF HETERO(ARENES) BOTH INTRA- AND INTERMOLECULAR TO ACCESS HETEROCICLIC SYSTEMS OF INTEREST WILL BE STUDIED, ALSO STUDYING THE POSSIBILITY OF CASCADING REACTIONS AND ANALYSING THE POSSIBILITY OF GENERATING COMPOUNDS WITH AXIAL CHIRALITY. THE GENERATION OF TERTIARY AND QUATERNARY CENTERS WILL ALSO BE STUDIED THROUGH REACTIONS OF ALILACION C-H ITRAMOLECULAR TO ACCESS MEDIUM-SIZED HETEROCYCLES, CONTROLLING BOTH REGIOSELECTIVITY AND STEREOELECTIVITY. TO DO THIS, SPECIAL EMPHASIS WAS PLACED ON THE USE OF NEW CHIRAL LIGANDS FOR PD(II), AND THE APPLICATION OF CHEAP AND ABUNDANT METAL COMPLEXES SUCH AS CO(III) IN THIS TYPE OF REACTIONS WILL BE STUDIED. FINALLY, TRANSITION METAL COMPLEXES, MAINLY RH(III) AND CO(III) WITH DISITINTH TYPES OF LIGANDS, WILL BE USED TO DEVELOP NEW C-H ADDITION PROCEDURES TO DOUBLE POLAR BONDS. THE ADDITION TO N-ACILIMINS OR N-ACILIMNIES OBTAINED FROM CYCLIC ALPHA-HYDROXYLACTAMAS AND BICICLICS WOULD RESULT IN INTER AND INTRAMOLECULAR ALPHA-AMIDOALKYLATION REACTIONS AS AN ALTERNATIVE TO ORGANOCATALITIC PROCESSES. In all cases, the synthetic utility of the developed processes will be presented by applying them to the preparation of natural products or analyses with biological activities of interest._x000D_ _x000D_ The EXPERIMENTAL STUDY will be complemented by a COMPUTIONAL approach. ON THE ONE HAND, THE AIM IS TO DEVELOP NEW QSRR COMPUTATIONAL MODELS OF MULTI-TARGET OR MULTI-OBJECTIVE TYPE CAPABLE OF MAKING PREDICTIONS THAT SERVE AS A GUIDE IN AN EFFICIENT SEARCH FOR OPTIMAL CONDITIONS OF REACTION. IT WILL AIM TO ESTABLISH A QSRR RELATIONSHIP BETWEEN STRUCTURAL AND PHYSICAL-CHEMICAL PARAMETERS OF A LIGAND OR CHIRAL CATALYST AND THE ENANTIOMERICO EXCESS, WHICH ALLOWS US TO DESIGN NEW CATALITIC SYSTEMS TO INCREASE THE EFFICIENCY OF THE DIFFERENT TYPES OF REACTION PROPOSED IN THIS PROJECT. LIKEWISE, IN THE BIOLOGICAL ACTIVITY OF THE OBTAINED COMPOUNDS, THE DEVELOPMENT OF NEW MULTI-OBJECTIVE COMPUTATIONAL MODELS IS PROPOSED TO PREDICT DIFFERENT PARAMETERS OF BIOLOGICAL ACTIVITY AND/OR TOXICITY FOR INTERACTION WITH DIFFERENT BIOLOGICAL TARGETS, ON THE ONE HAND, OF OUR COMPOUNDS (QSAR/QSTR MODELS) AND, ON THE OTHER, OF COMPLEXES OF THESE COMPOUNDS WITH NANOPARTICULAE, NANOTUBES, ETC. (NQSTR/NSPR MODELS). (English) / rank
Normal rank
 
Property / summary: The FINALITY OF THIS PROJECT is framed within the GENERAL ADVANCE OF KNOWING IN THE AREA OF CHEMICAL SINTESIS AND THE GENERAL OBJECTIVE IS THE DEVELOPMENT OF METODS OF FORMATION OF C-C effective and selective linkages Based on C-H ACTIVITY REACTIONS catalysed by TRANSICATION METALS, being GENERAL APPLICATION FOR OBTENTION molecules WITH RELEVANT BIOLOGICAL ACTIVITY AND/OR NATURAL PRODUCTS, DOING SPECIAL emphasis on ASIMETRICA CATALISIS._x000D_ _x000D_ ASI, this PROJECT is CENTRATED IN THE STUDY OF THE C-H ACTIVACATION REACTIONS OF ARENAs catalysed by TRANSICTION METALS, FOR THE SINTESIS AND FUNCTIONALISATION OF heterocycles CONTROL THE MEDITITUTE SELECTIVITY ELECTRONIC FACTORS OF THE SUSTRATE Ownership, DIRECTOR GROUPS AND/OR LIGANDS EXTERNAL. THE REACTIONS OF ALQUENILACION AND ARILACION C-H CATALYSED BY PD(II) AND RH (III) OF HETERO(ARENES) BOTH INTRA- AND INTERMOLECULAR TO ACCESS HETEROCICLIC SYSTEMS OF INTEREST WILL BE STUDIED, ALSO STUDYING THE POSSIBILITY OF CASCADING REACTIONS AND ANALYSING THE POSSIBILITY OF GENERATING COMPOUNDS WITH AXIAL CHIRALITY. THE GENERATION OF TERTIARY AND QUATERNARY CENTERS WILL ALSO BE STUDIED THROUGH REACTIONS OF ALILACION C-H ITRAMOLECULAR TO ACCESS MEDIUM-SIZED HETEROCYCLES, CONTROLLING BOTH REGIOSELECTIVITY AND STEREOELECTIVITY. TO DO THIS, SPECIAL EMPHASIS WAS PLACED ON THE USE OF NEW CHIRAL LIGANDS FOR PD(II), AND THE APPLICATION OF CHEAP AND ABUNDANT METAL COMPLEXES SUCH AS CO(III) IN THIS TYPE OF REACTIONS WILL BE STUDIED. FINALLY, TRANSITION METAL COMPLEXES, MAINLY RH(III) AND CO(III) WITH DISITINTH TYPES OF LIGANDS, WILL BE USED TO DEVELOP NEW C-H ADDITION PROCEDURES TO DOUBLE POLAR BONDS. THE ADDITION TO N-ACILIMINS OR N-ACILIMNIES OBTAINED FROM CYCLIC ALPHA-HYDROXYLACTAMAS AND BICICLICS WOULD RESULT IN INTER AND INTRAMOLECULAR ALPHA-AMIDOALKYLATION REACTIONS AS AN ALTERNATIVE TO ORGANOCATALITIC PROCESSES. In all cases, the synthetic utility of the developed processes will be presented by applying them to the preparation of natural products or analyses with biological activities of interest._x000D_ _x000D_ The EXPERIMENTAL STUDY will be complemented by a COMPUTIONAL approach. ON THE ONE HAND, THE AIM IS TO DEVELOP NEW QSRR COMPUTATIONAL MODELS OF MULTI-TARGET OR MULTI-OBJECTIVE TYPE CAPABLE OF MAKING PREDICTIONS THAT SERVE AS A GUIDE IN AN EFFICIENT SEARCH FOR OPTIMAL CONDITIONS OF REACTION. IT WILL AIM TO ESTABLISH A QSRR RELATIONSHIP BETWEEN STRUCTURAL AND PHYSICAL-CHEMICAL PARAMETERS OF A LIGAND OR CHIRAL CATALYST AND THE ENANTIOMERICO EXCESS, WHICH ALLOWS US TO DESIGN NEW CATALITIC SYSTEMS TO INCREASE THE EFFICIENCY OF THE DIFFERENT TYPES OF REACTION PROPOSED IN THIS PROJECT. LIKEWISE, IN THE BIOLOGICAL ACTIVITY OF THE OBTAINED COMPOUNDS, THE DEVELOPMENT OF NEW MULTI-OBJECTIVE COMPUTATIONAL MODELS IS PROPOSED TO PREDICT DIFFERENT PARAMETERS OF BIOLOGICAL ACTIVITY AND/OR TOXICITY FOR INTERACTION WITH DIFFERENT BIOLOGICAL TARGETS, ON THE ONE HAND, OF OUR COMPOUNDS (QSAR/QSTR MODELS) AND, ON THE OTHER, OF COMPLEXES OF THESE COMPOUNDS WITH NANOPARTICULAE, NANOTUBES, ETC. (NQSTR/NSPR MODELS). (English) / qualifier
point in time: 12 October 2021
Timestamp+2021-10-12T00:00:00Z
Timezone+00:00
CalendarGregorian
Precision1 day
Before0
After0
 

Revision as of 18:51, 12 October 2021

Project Q3168882 in Spain
Language Label Description Also known as
English
C-H ACTIVATION REACTIONS CATALYSED BY TRANSITION METALS IN SYNTHESIS AND FUNCIONALISATION OF HETEROCYCLES. NEW SYNTHETIC APPLICATIONS AND COMPUTER MODELS
Project Q3168882 in Spain

    Statements

    contained in NUTS
    Biscay
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    country
    Spain
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    EU contribution
    44,770.0 Euro
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    budget
    89,540.0 Euro
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    co-financing rate
    50.0 percent
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    start time
    30 December 2016
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    end time
    31 December 2020
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    beneficiary name (string)
    UNIVERSIDAD DEL PAIS VASCO/EUSKAL HERRIKO UNIBERTSITATEA
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    beneficiary
    Q3134714
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    coordinate location

    43°19'37.56"N, 2°59'4.60"W
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    postal code
    48054
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    summary
    LA FINALIDAD DE ESTE PROYECTO SE ENMARCA DENTRO DEL AVANCE GENERAL DEL CONOCIMIENTO EN EL AREA DE LA SINTESIS QUIMICA Y EL OBJETIVO GENERAL ES EL DESARROLLO DE METODOS DE FORMACION DE ENLACES C-C EFICACES Y SELECTIVOS BASADOS EN REACCIONES DE ACTIVACION C-H CATALIZADAS POR METALES DE TRANSICION, QUE SEAN DE APLICACION GENERAL PARA LA OBTENCION MOLECULAS CON ACTIVIDAD BIOLOGICA RELEVANTE Y/O PRODUCTOS NATURALES, HACIENDO ESPECIAL ENFASIS EN LA CATALISIS ASIMETRICA._x000D_ _x000D_ ASI, ESTE PROYECTO SE CENTRA EN EL ESTUDIO DE LAS REACCIONES DE ACTIVACION C-H DE ARENOS CATALIZADAS POR METALES DE TRANSICION, PARA LA SINTESIS Y FUNCIONALIZACION DE HETEROCICLOS CONTROLANDO LA SELECTIVIDAD MEDIANTE FACTORES ELECTRONICOS DEL PROPIO SUSTRATO, GRUPOS DIRECTORES Y/O LIGANDOS EXTERNOS. SE ESTUDIARAN LAS REACCIONES DE ALQUENILACION Y ARILACION C-H CATALIZADAS POR PD(II) Y RH (III) DE HETERO(ARENOS) TANTO INTRA- COMO INTERMOLECULARES PARA ACCEDER SISTEMAS HETEROCICLICOS DE INTERES, ESTUDIANDO TAMBIEN LA POSIBILIDAD DE EFECTUAR LAS REACCIONES EN CASCADA Y ANALIZANDO LA POSIBILIDAD DE GENERAR COMPUESTOS CON QUIRALIDAD AXIAL. SE ESTUDIARA TAMBIEN LA GENERACION DE CENTROS TERCIARIOS Y CUATERNARIOS MEDIANTE REACCIONES DE ALILACION C-H ITRAMOLECULAR PARA ACCEDER A HETEROCICLOS DE TAMAÑO MEDIO, CONTROLANDO TANTO LA REGIOSELECTIVIDAD COMO LA ESTEREOSELECTIVIDAD. PARA ELLO, SE HARA ESPECIAL HINCAPIE EN LA UTILIZACION DE NUEVOS LIGANDOS QUIRALES PARA EL PD(II), Y SE ESTUDIARA LA APLICACION DE COMPLEJOS DE METALES BARATOS Y ABUNDANTES COMO CO(III) EN ESTE TIPO DE REACCIONES. FINALMENTE, SE UTILIZARAN COMPLEJOS DE METALES DE TRANSICION, PRINCIPALMENTE RH(III) Y CO(III) CON DISITINTOS TIPOS DE LIGANDOS PARA DESARROLLAR NUEVOS PROCEDIMIENTOS DE ADICION C-H A DOBLES ENLACES POLARES. LA ADICION A N-ACILIMINAS O N-ACILIMNIOS OBTENIDOS A PARTIR DE ALFA-HIDROXILACTAMAS CICLICAS Y BICICLICAS DARIA LUGAR A REACCIONES DE ALFA-AMIDOALQUILACION TANTO INTER COMO INTRAMOLECULAR, COMO ALTERNATIVA A LOS PROCESOS ORGANOCATALITICOS. EN TODOS LOS CASOS, SE TRATARA DE MOSTRAR LA UTILIDAD SINTETICA DE LOS PROCEDIMIENTOS DESARROLLADOS APLICANDOLOS A LA PREPARACION DE PRODUCTOS NATURALES O ANALOGOS CON ACTIVIDADES BIOLOGICAS DE INTERES._x000D_ _x000D_ EL ESTUDIO EXPERIMENTAL SE COMPLEMENTARA CON UNA APROXIMACION COMPUTACIONAL. POR UNA PARTE SE PRETENDE DESARROLLAR NUEVOS MODELOS COMPUTACIONALES QSRR DE TIPO MULTI-TARGET O MULTI-OBJETIVO CAPACES DE HACER PREDICCIONES QUE SIRVAN DE GUIA EN UNA BUSQUEDA EFICIENTE DE CONDICIONES OPTIMAS DE REACCION. SE TRATARA DE ESTABLECER UNA RELACION QSRR ENTRE PARAMETROS ESTRUCTURALES Y FISICO-QUIMICOS DE UN LIGANDO O CATALIZADOR QUIRAL Y EL EXCESO ENANTIOMERICO, QUE NOS PERMITA EL DISEÑO DE NUEVOS SISTEMAS CATALITICOS PARA INCREMENTAR LA EFICIENCIA DE LOS DISTINTOS TIPOS DE REACCION QUE SE PROPONEN EN ESTE PROYECTO. ASI MISMO, EN LA VERTIENTE DE LA ACTIVIDAD BIOLOGICA DE LOS COMPUESTOS OBTENIDOS, SE PLANTEA EL DESARROLLO DE NUEVOS MODELOS COMPUTACIONALES MULTI-OBJETIVO PARA PREDECIR DIFERENTES PARAMETROS DE ACTIVIDAD BIOLOGICA Y/O TOXICIDAD PARA LA INTERACCION CON DIFERENTES DIANAS BIOLOGICAS, POR UNA PARTE, DE NUESTROS COMPUESTOS (MODELOS QSAR/QSTR) Y, POR OTRA, DE COMPLEJOS DE ESOS COMPUESTOS CON NANOPARTICULAS, NANOTUBOS, ETC. (MODELOS NQSTR/NSPR). (Spanish)
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    location (string)
    Leioa
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    Identifiers

    Spanish Kohesio ID
    CTQ2016-74881-P
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