Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?

Detalhes bibliográficos
Autor(a) principal: Oliveira, Boaz G.
Data de Publicação: 2012
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/17811
Resumo: Texto completo: acesso restrito. p. 173–182
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spelling Oliveira, Boaz G.2015-05-30T14:01:11Z20122210-271Xhttp://repositorio.ufba.br/ri/handle/ri/17811v. 998, n. 15Texto completo: acesso restrito. p. 173–182In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–halogen bonds was performed in relation to the formation of NaH⋯HCF3 and NaH⋯HCCl3 binary and NaH⋯2(HCF3) and NaH⋯2(HCCl3) ternary complexes. The B3LYP/6-311++G(3df,3pd) level of theory was used to determine the optimized geometries of these complexes, mainly in order to examine the most important structural deformations. In addition to the infrared harmonic spectrum from which the red- and blue-shift effects were interpreted following NBO analysis, intermolecular energies (BSSE and ZPE included), dipole moment variations, quantification of charge transfer through the CHELPG and Mulliken approaches, and the Bader topology were considered in the modeling of the intermolecular covalence through the measurement of the kinetic and potential electronic energy densities.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-05-20T10:58:08Z No. of bitstreams: 1 Boaz G. Oliveira.pdf: 757491 bytes, checksum: 30b8edce6c6b9ea1b683c02922b11277 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2015-05-30T14:01:11Z (GMT) No. of bitstreams: 1 Boaz G. Oliveira.pdf: 757491 bytes, checksum: 30b8edce6c6b9ea1b683c02922b11277 (MD5)Made available in DSpace on 2015-05-30T14:01:11Z (GMT). No. of bitstreams: 1 Boaz G. Oliveira.pdf: 757491 bytes, checksum: 30b8edce6c6b9ea1b683c02922b11277 (MD5) Previous issue date: 2012http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1016/j.comptc.2012.07.031reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBADihydrogen bondsAlkali–halogen bondsCovalenceB3LYPQTAIMInterplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?Computational and Theoretical Chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01Brasilinfo:eu-repo/semantics/openAccessengORIGINALBoaz G. Oliveira.pdfBoaz G. Oliveira.pdfapplication/pdf757491https://repositorio.ufba.br/bitstream/ri/17811/1/Boaz%20G.%20Oliveira.pdf30b8edce6c6b9ea1b683c02922b11277MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/17811/2/license.txt0d4b811ef71182510d2015daa7c8a900MD52TEXTBoaz G. Oliveira.pdf.txtBoaz G. Oliveira.pdf.txtExtracted texttext/plain66810https://repositorio.ufba.br/bitstream/ri/17811/3/Boaz%20G.%20Oliveira.pdf.txt6b6870f34cbacf9c5388861e0739981dMD53ri/178112022-03-23 20:33:29.703oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-03-23T23:33:29Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
dc.title.alternative.pt_BR.fl_str_mv Computational and Theoretical Chemistry
title Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
spellingShingle Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
Oliveira, Boaz G.
Dihydrogen bonds
Alkali–halogen bonds
Covalence
B3LYP
QTAIM
title_short Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
title_full Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
title_fullStr Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
title_full_unstemmed Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
title_sort Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
author Oliveira, Boaz G.
author_facet Oliveira, Boaz G.
author_role author
dc.contributor.author.fl_str_mv Oliveira, Boaz G.
dc.subject.por.fl_str_mv Dihydrogen bonds
Alkali–halogen bonds
Covalence
B3LYP
QTAIM
topic Dihydrogen bonds
Alkali–halogen bonds
Covalence
B3LYP
QTAIM
description Texto completo: acesso restrito. p. 173–182
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2015-05-30T14:01:11Z
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/17811
dc.identifier.issn.none.fl_str_mv 2210-271X
dc.identifier.number.pt_BR.fl_str_mv v. 998, n. 15
identifier_str_mv 2210-271X
v. 998, n. 15
url http://repositorio.ufba.br/ri/handle/ri/17811
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.ez10.periodicos.capes.gov.br/10.1016/j.comptc.2012.07.031
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