Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination

Detalhes bibliográficos
Autor(a) principal: Warad, Ismail
Data de Publicação: 2017
Outros Autores: Musameh, Sharif, Badran, Ismail, Nassar, Nashaat N., Brandão, Paula, Tavares, C. J., Barakat, Assem
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/47285
Resumo: In this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[CuII(NN')(2)center dot H2O](NO3)(2) were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H2O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a tau value of 0.274. The desired complexes were fully characterized using, MS, UV-Vis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states.
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spelling Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combinationCu(II) complexesAsymmetrical diamineTheoretical calculationsXRDSolvatochromismCiências Naturais::Ciências FísicasScience & TechnologyIn this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[CuII(NN')(2)center dot H2O](NO3)(2) were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H2O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a tau value of 0.274. The desired complexes were fully characterized using, MS, UV-Vis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states.The authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Research group NO (RG -257-1436-1437). The authors are also grateful to the Western Canada Research Grid.info:eu-repo/semantics/publishedVersionElsevier Science BVUniversidade do MinhoWarad, IsmailMusameh, SharifBadran, IsmailNassar, Nashaat N.Brandão, PaulaTavares, C. J.Barakat, Assem2017-11-152017-11-15T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/47285eng0022-286010.1016/j.molstruc.2017.07.067info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:05:27Zoai:repositorium.sdum.uminho.pt:1822/47285Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:55:52.948598Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
title Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
spellingShingle Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
Warad, Ismail
Cu(II) complexes
Asymmetrical diamine
Theoretical calculations
XRD
Solvatochromism
Ciências Naturais::Ciências Físicas
Science & Technology
title_short Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
title_full Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
title_fullStr Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
title_full_unstemmed Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
title_sort Synthesis, solvatochromism and crystal structure of trans-[Cu(Et2NCH2CH2NH2)(2)center dot H2O](NO3)(2) complex: Experimental with DFT combination
author Warad, Ismail
author_facet Warad, Ismail
Musameh, Sharif
Badran, Ismail
Nassar, Nashaat N.
Brandão, Paula
Tavares, C. J.
Barakat, Assem
author_role author
author2 Musameh, Sharif
Badran, Ismail
Nassar, Nashaat N.
Brandão, Paula
Tavares, C. J.
Barakat, Assem
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Warad, Ismail
Musameh, Sharif
Badran, Ismail
Nassar, Nashaat N.
Brandão, Paula
Tavares, C. J.
Barakat, Assem
dc.subject.por.fl_str_mv Cu(II) complexes
Asymmetrical diamine
Theoretical calculations
XRD
Solvatochromism
Ciências Naturais::Ciências Físicas
Science & Technology
topic Cu(II) complexes
Asymmetrical diamine
Theoretical calculations
XRD
Solvatochromism
Ciências Naturais::Ciências Físicas
Science & Technology
description In this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[CuII(NN')(2)center dot H2O](NO3)(2) were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H2O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a tau value of 0.274. The desired complexes were fully characterized using, MS, UV-Vis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states.
publishDate 2017
dc.date.none.fl_str_mv 2017-11-15
2017-11-15T00:00:00Z
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://hdl.handle.net/1822/47285
url http://hdl.handle.net/1822/47285
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0022-2860
10.1016/j.molstruc.2017.07.067
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier Science BV
publisher.none.fl_str_mv Elsevier Science BV
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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