Q3134469 (Q3134469): Difference between revisions
Jump to navigation
Jump to search
(Changed an Item: Edited by the materialized bot - inferring region from the coordinates) |
(Created claim: summary (P836): THE CONSTRUCTION AND SYNTHESIS OF MOLECULAR ARCHITECTURES WITH HIGH COMPLEXITY AND HIGH ADDED VALUE USING SIMPLE STARTING PRODUCTS IS A MAJOR CHALLENGE IN ORGANIC SYNTHESIS. TRANSITION METAL CATALYSED CYCLES ARE VERY EFFICIENT PROCESSES FOR THIS PURPOSE AND ALLOW ACCESS TO A WIDE RANGE OF CARBO- AND HETEROCICLIC COMPOUNDS. HOWEVER, IN THESE REACTIONS THERE IS STILL A LIMITED UNDERSTANDING OF THE FACTORS THAT GOVERN THE SELECTIVITY OF THE PROCESS...) |
||||||||||||||
| Property / summary | |||||||||||||||
THE CONSTRUCTION AND SYNTHESIS OF MOLECULAR ARCHITECTURES WITH HIGH COMPLEXITY AND HIGH ADDED VALUE USING SIMPLE STARTING PRODUCTS IS A MAJOR CHALLENGE IN ORGANIC SYNTHESIS. TRANSITION METAL CATALYSED CYCLES ARE VERY EFFICIENT PROCESSES FOR THIS PURPOSE AND ALLOW ACCESS TO A WIDE RANGE OF CARBO- AND HETEROCICLIC COMPOUNDS. HOWEVER, IN THESE REACTIONS THERE IS STILL A LIMITED UNDERSTANDING OF THE FACTORS THAT GOVERN THE SELECTIVITY OF THE PROCESS. IN THIS PROJECT WE PROPOSE TO IMPROVE THESE CATALITIC PROCESSES THROUGH THE COMBINATION AND SYNERGY BETWEEN THE EXPERIMENT AND THEORICAL CALCULATIONS, BASED ON THE EXPERIENCE OF THE APPLICANT GROUP ON BOTH SIDES. IN PARTICULAR, THE AIM IS TO ADDRESS COMPUTATIONAL AND METHODOLOGICAL STUDIES OF THE ELECTRONIC AND ESTERIC EFFECTS THAT GOVERN THE REGIO- AND CHIMOSELECTIVITY OF THE CYCLOADDITIONS [2+ 2+ 2] OF THREE RHODIUM CATALYSED ALKYNOS. IN THIS TOPIC, WE ALSO INTEND TO INTRODUCE THE CONCEPT OF PSEUDO-INTRAMOLECULAR REACTIONS BASED ON THE INTERACTIONS OF THE STARTING SUBSTRATES THROUGH NON-COVALENT BONDS IN ORDER TO DIRECT THE QUIMIO- AND REGIOSELECTIVITY OF CICLOADICION. SECONDLY, WE WILL STUDY CYCLOADDITIONS [2+ 2+ 2] INVOLVING UNSATURATIONS OTHER THAN ALKYNOS. ON THE ONE HAND WE WILL DEPART FROM ALKENES 1,1-DISSUBSTITUTED, SUCH AS BAYLIS-HILLMAN ADDUCTS, TO OBTAIN CYCLODUCTS WITH ASYMMETRICAL QUATERNARY CARBONS. ON THE OTHER HAND WE WILL INVOLVE ALENES AS VERY VERSATILE SUBSTRATES IN CYCLES AND FINALLY FULLERENES AND NANOTUBES BOTH IN CYCLOADS [2+ 2+ 2] AND IN [2+ 2]. Finally WE WANT TO BELIEVE CABO COMPUTATIONAL STUDIES AND Methodology OF MEDIANT INTERMEDIATE RODIO CARBENOIDE GENERATE TOSILHIDRAZONS._x000D_ Cycloadditions [2+ 2+ 2] OF THREE TRIPLE Isaturations catalysed by RODIO GENERAN AROMATIC AND HETEROAROMATIC PRODUCTS. ALTHOUGH IT REMAINS COMPLICATED TO GIVE AN ACCURATE DEFINITION OF AROMATICITY, THIS PROPERTY IS FUNDAMENTAL TO EXPLAIN MANY CHEMICAL PHENOMENA RELATED TO THE STRUCTURE, PROPERTIES AND REACTIVITY OF MOLECULES. FOR THIS REASON WE PROPOSE THE STUDY OF THE IMPORTANCE OF AROMATICITY IN THE RELATIVE STABILITY OF THE ISOMERS 1,2- AND 2.3- OF QUINONES, IN TRIPLET FUNDAMENTAL STATE FULLERENES, IN THE REGIOSELECTIVITY OF BINGEL-HIRSCH REACTIONS AND IN METAL CLUSTERS OF TYPE [M6]2- AND [X12]±N. ON THE OTHER HAND, WE THINK THAT RESEARCH IN THEORETICAL CHEMISTRY SHOULD NOT BE LIMITED TO THE APPLICATION OF STANDARDISED PROGRAMS OF QUANTUM CHEMISTRY AND THAT IT IS NECESSARY TO COLLABORATE IN THE DEVELOPMENT OF NEW METHODOLOGY. IN THIS PROJECT WE WILL MOVE FORWARD IN TWO DIRECTIONS. IN ONE OF THEM WE WILL DESIGN AND ENCODE A PROGRAM TO IMPROVE THE SEARCH FOR THE GLOBAL MINIMUM OF ENERGY IN MEDIUM-SIZED CLUSTERS. In the other, we will develop new approaches to the FUNCIONAL of correlation-INTERCAMBIO BASED IN THE STUDIO OF THE ELECTRONIC DENSITY OF CONFINED ATOMES._x000D_ An ALTERNATIVE approximation to the ELABORATION OF MOLECULAR COMPLEJITY PARTIENING COMPOSES SENCILLS TO IMITATE PROCEDURE ENZIMATICAL COMPLEMENTS TO THE ENZIMATIC PROCESSING COMPLEMENTS TO THE NATURALITY. WE INTEND TO CARRY OUT THE BIOMIMETICA CATALYSIS OF CATIONIC CASCADES USING ARTIFICIAL RECEPTORS. IN PARTICULAR, WE WANT TO IMITATE THE MODE OF ACTION OF TERPENE CYCLASE, ENZYMES THAT CATALYSE THE CICLACION OF POLIISOPRENOS LEADING TO TERPENES (POLY)CYCLIC. (English) | |||||||||||||||
| Property / summary: THE CONSTRUCTION AND SYNTHESIS OF MOLECULAR ARCHITECTURES WITH HIGH COMPLEXITY AND HIGH ADDED VALUE USING SIMPLE STARTING PRODUCTS IS A MAJOR CHALLENGE IN ORGANIC SYNTHESIS. TRANSITION METAL CATALYSED CYCLES ARE VERY EFFICIENT PROCESSES FOR THIS PURPOSE AND ALLOW ACCESS TO A WIDE RANGE OF CARBO- AND HETEROCICLIC COMPOUNDS. HOWEVER, IN THESE REACTIONS THERE IS STILL A LIMITED UNDERSTANDING OF THE FACTORS THAT GOVERN THE SELECTIVITY OF THE PROCESS. IN THIS PROJECT WE PROPOSE TO IMPROVE THESE CATALITIC PROCESSES THROUGH THE COMBINATION AND SYNERGY BETWEEN THE EXPERIMENT AND THEORICAL CALCULATIONS, BASED ON THE EXPERIENCE OF THE APPLICANT GROUP ON BOTH SIDES. IN PARTICULAR, THE AIM IS TO ADDRESS COMPUTATIONAL AND METHODOLOGICAL STUDIES OF THE ELECTRONIC AND ESTERIC EFFECTS THAT GOVERN THE REGIO- AND CHIMOSELECTIVITY OF THE CYCLOADDITIONS [2+ 2+ 2] OF THREE RHODIUM CATALYSED ALKYNOS. IN THIS TOPIC, WE ALSO INTEND TO INTRODUCE THE CONCEPT OF PSEUDO-INTRAMOLECULAR REACTIONS BASED ON THE INTERACTIONS OF THE STARTING SUBSTRATES THROUGH NON-COVALENT BONDS IN ORDER TO DIRECT THE QUIMIO- AND REGIOSELECTIVITY OF CICLOADICION. SECONDLY, WE WILL STUDY CYCLOADDITIONS [2+ 2+ 2] INVOLVING UNSATURATIONS OTHER THAN ALKYNOS. ON THE ONE HAND WE WILL DEPART FROM ALKENES 1,1-DISSUBSTITUTED, SUCH AS BAYLIS-HILLMAN ADDUCTS, TO OBTAIN CYCLODUCTS WITH ASYMMETRICAL QUATERNARY CARBONS. ON THE OTHER HAND WE WILL INVOLVE ALENES AS VERY VERSATILE SUBSTRATES IN CYCLES AND FINALLY FULLERENES AND NANOTUBES BOTH IN CYCLOADS [2+ 2+ 2] AND IN [2+ 2]. Finally WE WANT TO BELIEVE CABO COMPUTATIONAL STUDIES AND Methodology OF MEDIANT INTERMEDIATE RODIO CARBENOIDE GENERATE TOSILHIDRAZONS._x000D_ Cycloadditions [2+ 2+ 2] OF THREE TRIPLE Isaturations catalysed by RODIO GENERAN AROMATIC AND HETEROAROMATIC PRODUCTS. ALTHOUGH IT REMAINS COMPLICATED TO GIVE AN ACCURATE DEFINITION OF AROMATICITY, THIS PROPERTY IS FUNDAMENTAL TO EXPLAIN MANY CHEMICAL PHENOMENA RELATED TO THE STRUCTURE, PROPERTIES AND REACTIVITY OF MOLECULES. FOR THIS REASON WE PROPOSE THE STUDY OF THE IMPORTANCE OF AROMATICITY IN THE RELATIVE STABILITY OF THE ISOMERS 1,2- AND 2.3- OF QUINONES, IN TRIPLET FUNDAMENTAL STATE FULLERENES, IN THE REGIOSELECTIVITY OF BINGEL-HIRSCH REACTIONS AND IN METAL CLUSTERS OF TYPE [M6]2- AND [X12]±N. ON THE OTHER HAND, WE THINK THAT RESEARCH IN THEORETICAL CHEMISTRY SHOULD NOT BE LIMITED TO THE APPLICATION OF STANDARDISED PROGRAMS OF QUANTUM CHEMISTRY AND THAT IT IS NECESSARY TO COLLABORATE IN THE DEVELOPMENT OF NEW METHODOLOGY. IN THIS PROJECT WE WILL MOVE FORWARD IN TWO DIRECTIONS. IN ONE OF THEM WE WILL DESIGN AND ENCODE A PROGRAM TO IMPROVE THE SEARCH FOR THE GLOBAL MINIMUM OF ENERGY IN MEDIUM-SIZED CLUSTERS. In the other, we will develop new approaches to the FUNCIONAL of correlation-INTERCAMBIO BASED IN THE STUDIO OF THE ELECTRONIC DENSITY OF CONFINED ATOMES._x000D_ An ALTERNATIVE approximation to the ELABORATION OF MOLECULAR COMPLEJITY PARTIENING COMPOSES SENCILLS TO IMITATE PROCEDURE ENZIMATICAL COMPLEMENTS TO THE ENZIMATIC PROCESSING COMPLEMENTS TO THE NATURALITY. WE INTEND TO CARRY OUT THE BIOMIMETICA CATALYSIS OF CATIONIC CASCADES USING ARTIFICIAL RECEPTORS. IN PARTICULAR, WE WANT TO IMITATE THE MODE OF ACTION OF TERPENE CYCLASE, ENZYMES THAT CATALYSE THE CICLACION OF POLIISOPRENOS LEADING TO TERPENES (POLY)CYCLIC. (English) / rank | |||||||||||||||
Normal rank | |||||||||||||||
| Property / summary: THE CONSTRUCTION AND SYNTHESIS OF MOLECULAR ARCHITECTURES WITH HIGH COMPLEXITY AND HIGH ADDED VALUE USING SIMPLE STARTING PRODUCTS IS A MAJOR CHALLENGE IN ORGANIC SYNTHESIS. TRANSITION METAL CATALYSED CYCLES ARE VERY EFFICIENT PROCESSES FOR THIS PURPOSE AND ALLOW ACCESS TO A WIDE RANGE OF CARBO- AND HETEROCICLIC COMPOUNDS. HOWEVER, IN THESE REACTIONS THERE IS STILL A LIMITED UNDERSTANDING OF THE FACTORS THAT GOVERN THE SELECTIVITY OF THE PROCESS. IN THIS PROJECT WE PROPOSE TO IMPROVE THESE CATALITIC PROCESSES THROUGH THE COMBINATION AND SYNERGY BETWEEN THE EXPERIMENT AND THEORICAL CALCULATIONS, BASED ON THE EXPERIENCE OF THE APPLICANT GROUP ON BOTH SIDES. IN PARTICULAR, THE AIM IS TO ADDRESS COMPUTATIONAL AND METHODOLOGICAL STUDIES OF THE ELECTRONIC AND ESTERIC EFFECTS THAT GOVERN THE REGIO- AND CHIMOSELECTIVITY OF THE CYCLOADDITIONS [2+ 2+ 2] OF THREE RHODIUM CATALYSED ALKYNOS. IN THIS TOPIC, WE ALSO INTEND TO INTRODUCE THE CONCEPT OF PSEUDO-INTRAMOLECULAR REACTIONS BASED ON THE INTERACTIONS OF THE STARTING SUBSTRATES THROUGH NON-COVALENT BONDS IN ORDER TO DIRECT THE QUIMIO- AND REGIOSELECTIVITY OF CICLOADICION. SECONDLY, WE WILL STUDY CYCLOADDITIONS [2+ 2+ 2] INVOLVING UNSATURATIONS OTHER THAN ALKYNOS. ON THE ONE HAND WE WILL DEPART FROM ALKENES 1,1-DISSUBSTITUTED, SUCH AS BAYLIS-HILLMAN ADDUCTS, TO OBTAIN CYCLODUCTS WITH ASYMMETRICAL QUATERNARY CARBONS. ON THE OTHER HAND WE WILL INVOLVE ALENES AS VERY VERSATILE SUBSTRATES IN CYCLES AND FINALLY FULLERENES AND NANOTUBES BOTH IN CYCLOADS [2+ 2+ 2] AND IN [2+ 2]. Finally WE WANT TO BELIEVE CABO COMPUTATIONAL STUDIES AND Methodology OF MEDIANT INTERMEDIATE RODIO CARBENOIDE GENERATE TOSILHIDRAZONS._x000D_ Cycloadditions [2+ 2+ 2] OF THREE TRIPLE Isaturations catalysed by RODIO GENERAN AROMATIC AND HETEROAROMATIC PRODUCTS. ALTHOUGH IT REMAINS COMPLICATED TO GIVE AN ACCURATE DEFINITION OF AROMATICITY, THIS PROPERTY IS FUNDAMENTAL TO EXPLAIN MANY CHEMICAL PHENOMENA RELATED TO THE STRUCTURE, PROPERTIES AND REACTIVITY OF MOLECULES. FOR THIS REASON WE PROPOSE THE STUDY OF THE IMPORTANCE OF AROMATICITY IN THE RELATIVE STABILITY OF THE ISOMERS 1,2- AND 2.3- OF QUINONES, IN TRIPLET FUNDAMENTAL STATE FULLERENES, IN THE REGIOSELECTIVITY OF BINGEL-HIRSCH REACTIONS AND IN METAL CLUSTERS OF TYPE [M6]2- AND [X12]±N. ON THE OTHER HAND, WE THINK THAT RESEARCH IN THEORETICAL CHEMISTRY SHOULD NOT BE LIMITED TO THE APPLICATION OF STANDARDISED PROGRAMS OF QUANTUM CHEMISTRY AND THAT IT IS NECESSARY TO COLLABORATE IN THE DEVELOPMENT OF NEW METHODOLOGY. IN THIS PROJECT WE WILL MOVE FORWARD IN TWO DIRECTIONS. IN ONE OF THEM WE WILL DESIGN AND ENCODE A PROGRAM TO IMPROVE THE SEARCH FOR THE GLOBAL MINIMUM OF ENERGY IN MEDIUM-SIZED CLUSTERS. In the other, we will develop new approaches to the FUNCIONAL of correlation-INTERCAMBIO BASED IN THE STUDIO OF THE ELECTRONIC DENSITY OF CONFINED ATOMES._x000D_ An ALTERNATIVE approximation to the ELABORATION OF MOLECULAR COMPLEJITY PARTIENING COMPOSES SENCILLS TO IMITATE PROCEDURE ENZIMATICAL COMPLEMENTS TO THE ENZIMATIC PROCESSING COMPLEMENTS TO THE NATURALITY. WE INTEND TO CARRY OUT THE BIOMIMETICA CATALYSIS OF CATIONIC CASCADES USING ARTIFICIAL RECEPTORS. IN PARTICULAR, WE WANT TO IMITATE THE MODE OF ACTION OF TERPENE CYCLASE, ENZYMES THAT CATALYSE THE CICLACION OF POLIISOPRENOS LEADING TO TERPENES (POLY)CYCLIC. (English) / qualifier | |||||||||||||||
point in time: 12 October 2021
| |||||||||||||||
Revision as of 12:32, 12 October 2021
Project Q3134469 in Spain
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | No label defined |
Project Q3134469 in Spain |
Statements
98,010.0 Euro
0 references
196,020.0 Euro
0 references
50.0 percent
0 references
1 January 2015
0 references
31 December 2017
0 references
UNIVERSIDAD DE GERONA
0 references
41°58'45.48"N, 2°49'11.78"E
0 references
17079
0 references
LA CONSTRUCCION Y SINTESIS DE ARQUITECTURAS MOLECULARES CON ELEVADA COMPLEJIDAD Y CON ALTO VALOR AÑADIDO UTILIZANDO PRODUCTOS DE PARTIDA SENCILLOS ES UN RETO IMPORTANTE EN SINTESIS ORGANICA. LAS CICLACIONES CATALIZADAS POR METALES DE TRANSICION SON PROCESOS MUY EFICIENTES PARA ESTE PROPOSITO Y PERMITEN ACCEDER A UN AMPLIO RANGO DE COMPUESTOS CARBO- Y HETEROCICLICOS. SIN EMBARGO, EN ESTAS REACCIONES EXISTE AUN UNA LIMITADA COMPRENSION DE LOS FACTORES QUE RIGEN LA SELECTIVIDAD DEL PROCESO. EN EL PRESENTE PROYECTO NOS PROPONEMOS MEJORAR DICHOS PROCESOS CATALITICOS MEDIANTE LA COMBINACION Y SINERGIA ENTRE EL EXPERIMENTO Y LOS CALCULOS TEORICOS, EN BASE A LA EXPERIENCIA DEL GRUPO SOLICITANTE EN LAS DOS VERTIENTES. EN PARTICULAR SE PRETENDE ABORDAR ESTUDIOS COMPUTACIONALES Y METODOLOGICOS DE LOS EFECTOS ELECTRONICOS Y ESTERICOS QUE GOBIERNAN LA REGIO- Y QUIMIOSELECTIVIDAD DE LAS CICLOADICIONES [2+2+2] DE TRES ALQUINOS CATALIZADAS POR RODIO. EN ESTE TEMA PRETENDEMOS, ADEMAS, INTRODUCIR EL CONCEPTO DE REACCIONES PSEUDO-INTRAMOLECULARES BASADAS EN LAS INTERACCIONES DE LOS SUSTRATOS DE PARTIDA MEDIANTE ENLACES NO COVALENTES CON EL FIN DE DIRIGIR LA QUIMIO- Y REGIOSELECTIVIDAD DE LA CICLOADICION. EN SEGUNDO LUGAR ESTUDIAREMOS CICLOADICIONES [2+2+2] INVOLUCRANDO INSATURACIONES DISTINTAS A LOS ALQUINOS. POR UNA PARTE PARTIREMOS DE ALQUENOS 1,1-DISUSTITUIDOS, TALES COMO ADUCTOS DE BAYLIS-HILLMAN, PARA OBTENER CICLOADUCTOS CON CARBONOS CUATERNARIOS ASIMETRICOS. POR OTRA PARTE INVOLUCRAREMOS ALENOS COMO SUSTRATOS MUY VERSATILES EN CICLACIONES Y FINALMENTE FULLERENOS Y NANOTUBOS TANTO EN CICLOADICIONES [2+2+2] COMO EN [2+2]. FINALMENTE QUEREMOS LLEVAR A CABO ESTUDIOS COMPUTACIONALES Y METODOLOGICOS DE CICLACIONES MEDIANTE INTERMEDIOS CARBENOIDE DE RODIO GENERADOS A PARTIR DE TOSILHIDRAZONAS._x000D_ LAS CICLOADICIONES [2+2+2] DE TRES INSATURACIONES TRIPLES CATALIZADAS POR RODIO GENERAN PRODUCTOS AROMATICOS Y HETEROAROMATICOS. A PESAR DE QUE SIGUE SIENDO COMPLICADO DAR UNA DEFINICION PRECISA DE LA AROMATICIDAD, ESTA PROPIEDAD ES FUNDAMENTAL PARA EXPLICAR MUCHOS FENOMENOS QUIMICOS RELACIONADOS CON LA ESTRUCTURA, PROPIEDADES Y REACTIVIDAD DE LAS MOLECULAS. POR ESTA RAZON PROPONEMOS EL ESTUDIO DE LA IMPORTANCIA DE LA AROMATICIDAD EN LA ESTABILIDAD RELATIVA DE LOS ISOMEROS 1,2- Y 2,3- DE LAS QUINONAS, EN FULLERENOS DE ESTADO FUNDAMENTAL TRIPLETE, EN LA REGIOSELECTIVIDAD DE REACCIONES BINGEL-HIRSCH Y EN CLUSTERES METALICOS DE TIPO [M6]2- Y [X12]±N. POR OTRA PARTE, PENSAMOS QUE LA INVESTIGACION EN QUIMICA TEORICA NO DEBE LIMITARSE A LA APLICACION DE PROGRAMAS ESTANDAR DE QUIMICA CUANTICA Y QUE ES NECESARIO COLABORAR EN EL DESARROLLO DE NUEVA METODOLOGIA. EN ESTE PROYECTO AVANZAREMOS EN DOS DIRECCIONES. EN UNA DE ELLAS DISEÑAREMOS Y CODIFICAREMOS UN PROGRAMA PARA MEJORAR LA BUSQUEDA DEL MINIMO GLOBAL DE ENERGIA EN CLUSTERES DE TAMAÑO MEDIO. EN LA OTRA, DESARROLLAREMOS NUEVAS APROXIMACIONES AL FUNCIONAL DE CORRELACION-INTERCAMBIO BASADAS EN EL ESTUDIO DE LA DENSIDAD ELECTRONICA DE ATOMOS CONFINADOS._x000D_ UNA APROXIMACION ALTERNATIVA A LA ELABORACION DE COMPLEJIDAD MOLECULAR PARTIENDO DE COMPUESTOS SENCILLOS CONSISTE EN IMITAR LOS COMPLEJOS PROCESOS ENZIMATICOS QUE TIENEN LUGAR EN LA NATURALEZA. NOS PROPONEMOS LLEVAR A CABO LA CATALISIS BIOMIMETICA DE CASCADAS CATIONICAS MEDIANTE RECEPTORES ARTIFICIALES. EN PARTICULAR, QUEREMOS IMITAR EL MODO DE ACCION DE LAS TERPENO CICLASAS, ENZIMAS QUE CATALIZAN LA CICLACION DE POLIISOPRENOS DANDO LUGAR A TERPENOS (POLI)CICLICOS. (Spanish)
0 references
THE CONSTRUCTION AND SYNTHESIS OF MOLECULAR ARCHITECTURES WITH HIGH COMPLEXITY AND HIGH ADDED VALUE USING SIMPLE STARTING PRODUCTS IS A MAJOR CHALLENGE IN ORGANIC SYNTHESIS. TRANSITION METAL CATALYSED CYCLES ARE VERY EFFICIENT PROCESSES FOR THIS PURPOSE AND ALLOW ACCESS TO A WIDE RANGE OF CARBO- AND HETEROCICLIC COMPOUNDS. HOWEVER, IN THESE REACTIONS THERE IS STILL A LIMITED UNDERSTANDING OF THE FACTORS THAT GOVERN THE SELECTIVITY OF THE PROCESS. IN THIS PROJECT WE PROPOSE TO IMPROVE THESE CATALITIC PROCESSES THROUGH THE COMBINATION AND SYNERGY BETWEEN THE EXPERIMENT AND THEORICAL CALCULATIONS, BASED ON THE EXPERIENCE OF THE APPLICANT GROUP ON BOTH SIDES. IN PARTICULAR, THE AIM IS TO ADDRESS COMPUTATIONAL AND METHODOLOGICAL STUDIES OF THE ELECTRONIC AND ESTERIC EFFECTS THAT GOVERN THE REGIO- AND CHIMOSELECTIVITY OF THE CYCLOADDITIONS [2+ 2+ 2] OF THREE RHODIUM CATALYSED ALKYNOS. IN THIS TOPIC, WE ALSO INTEND TO INTRODUCE THE CONCEPT OF PSEUDO-INTRAMOLECULAR REACTIONS BASED ON THE INTERACTIONS OF THE STARTING SUBSTRATES THROUGH NON-COVALENT BONDS IN ORDER TO DIRECT THE QUIMIO- AND REGIOSELECTIVITY OF CICLOADICION. SECONDLY, WE WILL STUDY CYCLOADDITIONS [2+ 2+ 2] INVOLVING UNSATURATIONS OTHER THAN ALKYNOS. ON THE ONE HAND WE WILL DEPART FROM ALKENES 1,1-DISSUBSTITUTED, SUCH AS BAYLIS-HILLMAN ADDUCTS, TO OBTAIN CYCLODUCTS WITH ASYMMETRICAL QUATERNARY CARBONS. ON THE OTHER HAND WE WILL INVOLVE ALENES AS VERY VERSATILE SUBSTRATES IN CYCLES AND FINALLY FULLERENES AND NANOTUBES BOTH IN CYCLOADS [2+ 2+ 2] AND IN [2+ 2]. Finally WE WANT TO BELIEVE CABO COMPUTATIONAL STUDIES AND Methodology OF MEDIANT INTERMEDIATE RODIO CARBENOIDE GENERATE TOSILHIDRAZONS._x000D_ Cycloadditions [2+ 2+ 2] OF THREE TRIPLE Isaturations catalysed by RODIO GENERAN AROMATIC AND HETEROAROMATIC PRODUCTS. ALTHOUGH IT REMAINS COMPLICATED TO GIVE AN ACCURATE DEFINITION OF AROMATICITY, THIS PROPERTY IS FUNDAMENTAL TO EXPLAIN MANY CHEMICAL PHENOMENA RELATED TO THE STRUCTURE, PROPERTIES AND REACTIVITY OF MOLECULES. FOR THIS REASON WE PROPOSE THE STUDY OF THE IMPORTANCE OF AROMATICITY IN THE RELATIVE STABILITY OF THE ISOMERS 1,2- AND 2.3- OF QUINONES, IN TRIPLET FUNDAMENTAL STATE FULLERENES, IN THE REGIOSELECTIVITY OF BINGEL-HIRSCH REACTIONS AND IN METAL CLUSTERS OF TYPE [M6]2- AND [X12]±N. ON THE OTHER HAND, WE THINK THAT RESEARCH IN THEORETICAL CHEMISTRY SHOULD NOT BE LIMITED TO THE APPLICATION OF STANDARDISED PROGRAMS OF QUANTUM CHEMISTRY AND THAT IT IS NECESSARY TO COLLABORATE IN THE DEVELOPMENT OF NEW METHODOLOGY. IN THIS PROJECT WE WILL MOVE FORWARD IN TWO DIRECTIONS. IN ONE OF THEM WE WILL DESIGN AND ENCODE A PROGRAM TO IMPROVE THE SEARCH FOR THE GLOBAL MINIMUM OF ENERGY IN MEDIUM-SIZED CLUSTERS. In the other, we will develop new approaches to the FUNCIONAL of correlation-INTERCAMBIO BASED IN THE STUDIO OF THE ELECTRONIC DENSITY OF CONFINED ATOMES._x000D_ An ALTERNATIVE approximation to the ELABORATION OF MOLECULAR COMPLEJITY PARTIENING COMPOSES SENCILLS TO IMITATE PROCEDURE ENZIMATICAL COMPLEMENTS TO THE ENZIMATIC PROCESSING COMPLEMENTS TO THE NATURALITY. WE INTEND TO CARRY OUT THE BIOMIMETICA CATALYSIS OF CATIONIC CASCADES USING ARTIFICIAL RECEPTORS. IN PARTICULAR, WE WANT TO IMITATE THE MODE OF ACTION OF TERPENE CYCLASE, ENZYMES THAT CATALYSE THE CICLACION OF POLIISOPRENOS LEADING TO TERPENES (POLY)CYCLIC. (English)
12 October 2021
0 references
Girona
0 references
Identifiers
CTQ2014-54306-P
0 references