Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength

Detalhes bibliográficos
Autor(a) principal: Oliveira, Boaz G.
Data de Publicação: 2012
Outros Autores: Araújo, Regiane C. M. U.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/26270
Resumo: Texto completo: acesso restrito. p. 2845-2854
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spelling Oliveira, Boaz G.Araújo, Regiane C. M. U.Oliveira, Boaz G.Araújo, Regiane C. M. U.2018-06-29T11:46:21Z20121610-2940http://repositorio.ufba.br/ri/handle/ri/26270v. 18, n. 6Texto completo: acesso restrito. p. 2845-2854B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ammonia (2). In a series of analysis, geometry data, electronic parameters, vibrational oscillators, and topological descriptors were used to evaluate hydrogen bond strength, and additionally to determine the more prominent molecular deformations upon the formation of C2H5N···NH3 (1:1) and C2H5N···2NH3 (1:2) systems. Taking a spectroscopic viewpoint, results obtained from analysis of the harmonic infrared spectrum were examined. From these, new vibrational modes and red- and blue-shifts related to the stretch frequencies of either donors or acceptors of protons were identified. Furthermore, the molecular topology of the electronic density modeled in accord with QTAIM was absolutely critical in defining bond critical points (BCP) and ring critical points (RCP) on the heterocyclic structures. Taking all the results together allowed us to identify and characterize all the N···H hydrogen bonds, as well as the strain ring of the aziridine and its stability.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-08-05T13:43:11Z No. of bitstreams: 1 Boaz G. Oliveira.pdf: 357063 bytes, checksum: 87bc858e0431fb18636b8684fdf8600a (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2018-06-29T11:46:21Z (GMT) No. of bitstreams: 1 Boaz G. Oliveira.pdf: 357063 bytes, checksum: 87bc858e0431fb18636b8684fdf8600a (MD5)Made available in DSpace on 2018-06-29T11:46:21Z (GMT). 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dc.title.pt_BR.fl_str_mv Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
dc.title.alternative.pt_BR.fl_str_mv Journal of Molecular Modeling
title Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
spellingShingle Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
Oliveira, Boaz G.
Hydrogen bond
Aziridine
Ammonia
B3LYP
ChelpG
QTAIM
title_short Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
title_full Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
title_fullStr Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
title_full_unstemmed Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
title_sort Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
author Oliveira, Boaz G.
author_facet Oliveira, Boaz G.
Araújo, Regiane C. M. U.
author_role author
author2 Araújo, Regiane C. M. U.
author2_role author
dc.contributor.author.fl_str_mv Oliveira, Boaz G.
Araújo, Regiane C. M. U.
Oliveira, Boaz G.
Araújo, Regiane C. M. U.
dc.subject.por.fl_str_mv Hydrogen bond
Aziridine
Ammonia
B3LYP
ChelpG
QTAIM
topic Hydrogen bond
Aziridine
Ammonia
B3LYP
ChelpG
QTAIM
description Texto completo: acesso restrito. p. 2845-2854
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2018-06-29T11:46:21Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/26270
dc.identifier.issn.none.fl_str_mv 1610-2940
dc.identifier.number.pt_BR.fl_str_mv v. 18, n. 6
identifier_str_mv 1610-2940
v. 18, n. 6
url http://repositorio.ufba.br/ri/handle/ri/26270
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.country.fl_str_mv Brasil
dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.1007/s00894-011-1300-4
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