Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad

The elimination kinetics of the compounds 5-chloro 2-methylpentene, 5-chloropentan-2-imine, (5-chloropentan-2-ylidene) phosphine and 5-chloropenta2-thione compounds were studied using the electron structure methods: B3LYP, MW1PW91 and PBEPBE with the basis set 6-31++G(2d,p), respectively, belonging...

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Autores:: Márquez Brazón, E. A.
Flores-Sumoza, M. C.
Cortes Gómez, E.
Puello-Polo, E.

Tipo de recurso:: Article of journal

Fecha de publicación:: 2018

Institución:: Corporación Universidad de la Costa

Repositorio:: REDICUC - Repositorio CUC

Idioma:: spa

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repository_id_str
dc.title.spa.fl_str_mv	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
dc.title.translated.spa.fl_str_mv	Study of the Influence of the polarization of the neighboring group C = X, in the kinetics of hydrogen chloride removal from b- (substituted) alkyl chlorides (X = CH2 , S, NH, PH), using the density functional theory
title	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
spellingShingle	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad Asistencia anquimérica energía de estabilización estado de transición energía libre de activación DFT Ion-Par íntimo Anchimeric Assitance Activation free energy DFT intimate Ion-Par stabilization energy Transition state
title_short	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
title_full	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
title_fullStr	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
title_full_unstemmed	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
title_sort	Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad
dc.creator.fl_str_mv	Márquez Brazón, E. A. Flores-Sumoza, M. C. Cortes Gómez, E. Puello-Polo, E.
dc.contributor.author.spa.fl_str_mv	Márquez Brazón, E. A. Flores-Sumoza, M. C. Cortes Gómez, E. Puello-Polo, E.
dc.subject.spa.fl_str_mv	Asistencia anquimérica energía de estabilización estado de transición energía libre de activación DFT Ion-Par íntimo Anchimeric Assitance Activation free energy DFT intimate Ion-Par stabilization energy Transition state
topic	Asistencia anquimérica energía de estabilización estado de transición energía libre de activación DFT Ion-Par íntimo Anchimeric Assitance Activation free energy DFT intimate Ion-Par stabilization energy Transition state
description	The elimination kinetics of the compounds 5-chloro 2-methylpentene, 5-chloropentan-2-imine, (5-chloropentan-2-ylidene) phosphine and 5-chloropenta2-thione compounds were studied using the electron structure methods: B3LYP, MW1PW91 and PBEPBE with the basis set 6-31++G(2d,p), respectively, belonging to the computational package G09W. According to the elimination products, two possible reaction mechanisms were proposed: a discrete path through a four-member transition state and a intime ion-par via a 5-membered cyclic transition state, where the C = X group assists, anchimerically, the HCl elimination. With the exception of the group X = CH2, the favorable mechanism occurs through an intimate Ion-Pair type 5-membered TS, where the breaking of the C2 - Cl1 bond is the determining step of the reaction. The concept of stabilization energy by anchimeric assistance was proposed and used to determine the following order of reactivity: S> PH> NH> O; A linear relationship between the free activation energy and the molecular polarizability of the transition states was found, suggesting that this parameter plays a pivotal role in the anchimerical assistance observed in these systems.
publishDate	2018
dc.date.issued.none.fl_str_mv	2018
dc.date.accessioned.none.fl_str_mv	2021-01-15T01:22:56Z
dc.date.available.none.fl_str_mv	2021-01-15T01:22:56Z
dc.type.spa.fl_str_mv	Artículo de revista
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dc.relation.references.spa.fl_str_mv	Angelini, G.; Speran M. Direct Evidence of Neighbouring Group Participation in the Gas Phase. 1978. Journal of the chemical society. Chem. Comm. 1978, 5, 213-214. Reid, G.; Simpson, R.J.; Richard, A.; O’Hair, J. Leaving Group and Gas Phase Neighboring Group Effects in the Side Chain Losses from Protonated Serine and its Derivatives. J. Am. Soc. Mass. Espectrom. 2000, 11, 1047–1060. Richard, A.; O’Hair, J.; Reid, G. Neighboring group versus cis-elimination mechanisms for side chain loss from protonated methionine, methionine sulfoxide and their peptides. Eur. Mass. Spectrom. 1999, 5, 325–334. Romero, M.; Cordova, T.; Chuchani, G. Theoretical study of neighboring group participation of methyl v-chloroesters elimination kinetics in the gas phase. J. Phys. Org. Chem. 2009, 22, 403–409. Mora, J.; Lezama, J.; Marquez, E.; Escalante, L.; Córdova, T.; Chuchani, G. Theoretical study of neighboring carbonyl group participation in the elimination kinetics of chloroketones in the gas phase. J. Phys. Org. Chem. 2011, 24, 229–240. Luiggi, M.; Mora, J.; Loroño, M.; Marquez, E.; Lezama, J.; Cordova, T.; Chuchani, G. Theoretical calculations on the gas-phase thermal decomposition kinetics of selected thiomethyl chloroalkanes: A new insight of the mechanism. Computational and Theoretical Chemistry, 2014, 1027, 165–172. Yoshitake, Y.; Nakagawa, H.; Harano, K. A Theoretical Study of Neighboring-Group Participation in Thione-toThiol Rearrangement of Xanthates. Molecular Orbital Calculation Using a Conductor-Like Screening Model (COSMO) Approach. Chem. Pharm. Bull. 2001, 49, 1433-1439. Jones, R. Density functional theory: Its origins, rise to prominence, and future. Rev. Mod. Phys. 2015, 87, 897-923. Gill P.; Johnson, B.; Pople, J. The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets. Chem. Phys. Lett. 1992, 197, 499-505 Perdew, J.; Burke, K.; Wang, Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B. 1996, 54, 16533. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, D. A. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2009. Peng C.; Schlegel, B. Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States. Isr. J. Chem. 1993, 33, 449-454. Núñez, J.; Márquez, E.; Rivas, C.; Urdaneta, N. Estudio computacional del rearreglo sigmatrópico [1,3] de la 2 (Z)-3-(4-(dimetilamino)benciliden)tiocroman-4-ona. Av. Quím. 2017, 12, 23-30. Glendening, E.; Landis, C.; Weinhold, F.. Natural bond orbital methods. WIREs Comput Mol Sci. 2012, 2, 1–42. Wibber, K. Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedrom, 1968, 24, 1083-1096. Moyano, A.; Perica,M.; Valenti, E. A theoretical study on the mechanism of the thermal and the acid-catalyzed decarboxylation of 2-oxetanones (.beta.-lactones). J. Org. Chem. 1989, 54, 573. Chuchani, G. In The Chemistry of Halides, Pseudo-Halides and Azides, Ch 19, (Eds.: S. Patai, Z. Rapopport), Wiley, New York, 1995, 1069–1119. Kuznetsova, O.; Egorochkin,A.; Khamaletdinova, N. The Influence of the Polarizability Effect on the Activation Parameters of Reactions of Organometallic Compounds. Rus. J. Gen. Chem. 2015, 85, 2617–2628.
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spelling	Márquez Brazón, E. A.Flores-Sumoza, M. C.Cortes Gómez, E.Puello-Polo, E.2021-01-15T01:22:56Z2021-01-15T01:22:56Z20180001-9704https://hdl.handle.net/11323/7688Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/The elimination kinetics of the compounds 5-chloro 2-methylpentene, 5-chloropentan-2-imine, (5-chloropentan-2-ylidene) phosphine and 5-chloropenta2-thione compounds were studied using the electron structure methods: B3LYP, MW1PW91 and PBEPBE with the basis set 6-31++G(2d,p), respectively, belonging to the computational package G09W. According to the elimination products, two possible reaction mechanisms were proposed: a discrete path through a four-member transition state and a intime ion-par via a 5-membered cyclic transition state, where the C = X group assists, anchimerically, the HCl elimination. With the exception of the group X = CH2, the favorable mechanism occurs through an intimate Ion-Pair type 5-membered TS, where the breaking of the C2 - Cl1 bond is the determining step of the reaction. The concept of stabilization energy by anchimeric assistance was proposed and used to determine the following order of reactivity: S> PH> NH> O; A linear relationship between the free activation energy and the molecular polarizability of the transition states was found, suggesting that this parameter plays a pivotal role in the anchimerical assistance observed in these systems.La cinética de eliminación de los compuestos 5-cloro-2-metilpenteno, 5-cloropentan-2-imina, (5-cloropentan-2-iliden) fosfina y 5-cloropenta-2-tiona fue estudiada usando los métodos de estructura electrónica: B3LYP, MW1PW91 y PBEPBE con el set de bases 6-31++G(2d,p), pertenecientes al paquete computacional G09W. De acuerdo a los productos de eliminación, dos posibles mecanismos de reacción fueron propuestos: una vía discreta, a través de un estado de transición de cuatro miembros y una vía ión par-íntimo, vía un estado de transición cíclico de 5 miembros donde el grupo C=X asiste, anquiméricamente, la salida del átomo de cloro. Con la excepción del grupo X=CH2, el mecanismo favorable resulto ser el que ocurre a través de un TS de 5 miembros tipo Ion-Par íntimo, donde la ruptura del enlace C2 -Cl1 es el paso determinante de la reacción. El concepto de energía de estabilización por asistencia anquimérica fue propuesto y usado para determinar el siguiente orden de reactividad: S>PH>NH>O. Se encontró una relación lineal entre la energía libre de activación y la polarizabilidad molecular de los estados de transición, sugiriendo que este parámetro juega un rol fundamental en la asistencia anquimérica observada en estos sistemas.Márquez Brazón, E. A.Flores-Sumoza, M. C.Cortes Gómez, E.Puello-Polo, E.application/pdfspaCorporación Universidad de la CostaAttribution-NonCommercial-ShareAlike 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-sa/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Afinidad: Revista de química teórica y aplicadaAsistencia anquiméricaenergía de estabilizaciónestado de transiciónenergía libre de activaciónDFTIon-Par íntimoAnchimeric AssitanceActivation free energyDFTintimate Ion-Parstabilization energyTransition stateEstudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidadStudy of the Influence of the polarization of the neighboring group C = X, in the kinetics of hydrogen chloride removal from b- (substituted) alkyl chlorides (X = CH2 , S, NH, PH), using the density functional theoryArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/acceptedVersionAngelini, G.; Speran M. Direct Evidence of Neighbouring Group Participation in the Gas Phase. 1978. Journal of the chemical society. Chem. Comm. 1978, 5, 213-214.Reid, G.; Simpson, R.J.; Richard, A.; O’Hair, J. Leaving Group and Gas Phase Neighboring Group Effects in the Side Chain Losses from Protonated Serine and its Derivatives. J. Am. Soc. Mass. Espectrom. 2000, 11, 1047–1060.Richard, A.; O’Hair, J.; Reid, G. Neighboring group versus cis-elimination mechanisms for side chain loss from protonated methionine, methionine sulfoxide and their peptides. Eur. Mass. Spectrom. 1999, 5, 325–334.Romero, M.; Cordova, T.; Chuchani, G. Theoretical study of neighboring group participation of methyl v-chloroesters elimination kinetics in the gas phase. J. Phys. Org. Chem. 2009, 22, 403–409.Mora, J.; Lezama, J.; Marquez, E.; Escalante, L.; Córdova, T.; Chuchani, G. Theoretical study of neighboring carbonyl group participation in the elimination kinetics of chloroketones in the gas phase. J. Phys. Org. Chem. 2011, 24, 229–240.Luiggi, M.; Mora, J.; Loroño, M.; Marquez, E.; Lezama, J.; Cordova, T.; Chuchani, G. Theoretical calculations on the gas-phase thermal decomposition kinetics of selected thiomethyl chloroalkanes: A new insight of the mechanism. Computational and Theoretical Chemistry, 2014, 1027, 165–172.Yoshitake, Y.; Nakagawa, H.; Harano, K. A Theoretical Study of Neighboring-Group Participation in Thione-toThiol Rearrangement of Xanthates. Molecular Orbital Calculation Using a Conductor-Like Screening Model (COSMO) Approach. Chem. Pharm. Bull. 2001, 49, 1433-1439.Jones, R. Density functional theory: Its origins, rise to prominence, and future. Rev. Mod. Phys. 2015, 87, 897-923.Gill P.; Johnson, B.; Pople, J. The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets. Chem. Phys. Lett. 1992, 197, 499-505Perdew, J.; Burke, K.; Wang, Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B. 1996, 54, 16533.Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, D. A. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2009.Peng C.; Schlegel, B. Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States. Isr. J. Chem. 1993, 33, 449-454.Núñez, J.; Márquez, E.; Rivas, C.; Urdaneta, N. Estudio computacional del rearreglo sigmatrópico [1,3] de la 2 (Z)-3-(4-(dimetilamino)benciliden)tiocroman-4-ona. Av. Quím. 2017, 12, 23-30.Glendening, E.; Landis, C.; Weinhold, F.. Natural bond orbital methods. WIREs Comput Mol Sci. 2012, 2, 1–42.Wibber, K. Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedrom, 1968, 24, 1083-1096.Moyano, A.; Perica,M.; Valenti, E. A theoretical study on the mechanism of the thermal and the acid-catalyzed decarboxylation of 2-oxetanones (.beta.-lactones). J. Org. Chem. 1989, 54, 573.Chuchani, G. In The Chemistry of Halides, Pseudo-Halides and Azides, Ch 19, (Eds.: S. Patai, Z. Rapopport), Wiley, New York, 1995, 1069–1119.Kuznetsova, O.; Egorochkin,A.; Khamaletdinova, N. The Influence of the Polarizability Effect on the Activation Parameters of Reactions of Organometallic Compounds. Rus. J. Gen. 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Estudio de la Influencia de la polarizabilidad del grupo vecino C=X, en la cinética de eliminación de cloruro de hidrógeno a partir de cloruros de alquilos β- sustituidos (X = CH2 , S, NH, PH), usando la teoría del funcional de la densidad

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