Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F

A computational study of dimers formed by aniline and one CH3X molecule, X being CN, Cl or F, was carried out to elucidate the main characteristics of the interacting systems. Two different structures were found for each of the dimers, depending on the relative location of the CH3X molecule with res...

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Autores: Cabaleiro Lago, Enrique Manuel, Rodríguez Otero, Jesús, Peña Gallego, María de los Ángeles, Montero Campillo, María de la Merced
Tipo de recurso: capítulo de libro
Fecha de publicación:2008
País:España
Institución:Universidad de Santiago de Compostela (USC)
Repositorio:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Idioma:inglés
OAI Identifier:oai:minerva.usc.gal:10347/26837
Acceso en línea:http://hdl.handle.net/10347/26837
Access Level:acceso abierto
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spelling Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3FCabaleiro Lago, Enrique ManuelRodríguez Otero, JesúsPeña Gallego, María de los ÁngelesMontero Campillo, María de la MercedA computational study of dimers formed by aniline and one CH3X molecule, X being CN, Cl or F, was carried out to elucidate the main characteristics of the interacting systems. Two different structures were found for each of the dimers, depending on the relative location of the CH3X molecule with respect to the amino hydrogen atoms. The most stable minimum for both acetonitrile and methyl chloride corresponds to structures where the CH3X molecule is located with its methyl group over the aromatic ring establishing a C-H···p contact and simultaneously interacting with the amino group with a N-H···X contact. In methyl fluoride complex, however, no significant interaction takes place with the aromatic ring in the most stable structure. In this case, the interaction takes places with the amino group forming a five member cycle with N-H···F and C-H···N contacts. As regards interaction energies, the stronger complex is formed with acetonitrile, with an interaction energy amounting to -6.4 kcal/mol. Methyl chloride and methyl fluoride form complexes with interaction energies amounting to -4.1 and -4.2 kcal/mol, respectively, though the structural arrangements are quite different for both structures. The results of the SAPT(DFT) analysis indicate that in most complexes the leading contribution to the stabilization of the complex is dispersion, though the electrostatic contribution is almost as important. However, in methyl fluoride most stable complex the larger attractive term is of electrostatic natureMDPIUniversidade de Santiago de Compostela. Departamento de Química Física20082008-01-0120082008-01-01book parthttp://purl.org/coar/resource_type/c_3248info:eu-repo/semantics/bookPartapplication/pdfhttp://hdl.handle.net/10347/26837reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostelainstname:Universidad de Santiago de Compostela (USC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:minerva.usc.gal:10347/268372026-06-15T12:47:27Z
dc.title.none.fl_str_mv Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
title Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
spellingShingle Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
Cabaleiro Lago, Enrique Manuel
title_short Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
title_full Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
title_fullStr Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
title_full_unstemmed Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
title_sort Study of the Interaction between Aniline and CH3CN, CH3Cl and CH3F
dc.creator.none.fl_str_mv Cabaleiro Lago, Enrique Manuel
Rodríguez Otero, Jesús
Peña Gallego, María de los Ángeles
Montero Campillo, María de la Merced
author Cabaleiro Lago, Enrique Manuel
author_facet Cabaleiro Lago, Enrique Manuel
Rodríguez Otero, Jesús
Peña Gallego, María de los Ángeles
Montero Campillo, María de la Merced
author_role author
author2 Rodríguez Otero, Jesús
Peña Gallego, María de los Ángeles
Montero Campillo, María de la Merced
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade de Santiago de Compostela. Departamento de Química Física
description A computational study of dimers formed by aniline and one CH3X molecule, X being CN, Cl or F, was carried out to elucidate the main characteristics of the interacting systems. Two different structures were found for each of the dimers, depending on the relative location of the CH3X molecule with respect to the amino hydrogen atoms. The most stable minimum for both acetonitrile and methyl chloride corresponds to structures where the CH3X molecule is located with its methyl group over the aromatic ring establishing a C-H···p contact and simultaneously interacting with the amino group with a N-H···X contact. In methyl fluoride complex, however, no significant interaction takes place with the aromatic ring in the most stable structure. In this case, the interaction takes places with the amino group forming a five member cycle with N-H···F and C-H···N contacts. As regards interaction energies, the stronger complex is formed with acetonitrile, with an interaction energy amounting to -6.4 kcal/mol. Methyl chloride and methyl fluoride form complexes with interaction energies amounting to -4.1 and -4.2 kcal/mol, respectively, though the structural arrangements are quite different for both structures. The results of the SAPT(DFT) analysis indicate that in most complexes the leading contribution to the stabilization of the complex is dispersion, though the electrostatic contribution is almost as important. However, in methyl fluoride most stable complex the larger attractive term is of electrostatic nature
publishDate 2008
dc.date.none.fl_str_mv 2008
2008-01-01
2008
2008-01-01
dc.type.none.fl_str_mv book part
http://purl.org/coar/resource_type/c_3248
dc.type.openaire.fl_str_mv info:eu-repo/semantics/bookPart
format bookPart
dc.identifier.none.fl_str_mv http://hdl.handle.net/10347/26837
url http://hdl.handle.net/10347/26837
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname:Universidad de Santiago de Compostela (USC)
instname_str Universidad de Santiago de Compostela (USC)
reponame_str Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
collection Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
repository.name.fl_str_mv
repository.mail.fl_str_mv
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