Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes

We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very...
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Autor*in:	Lanznaster Mauricio [verfasserIn] Neves Ademir [verfasserIn] Vencato Ivo [verfasserIn] Bortoluzzi Adailton J. [verfasserIn] Gallardo Hugo [verfasserIn] Machado Sérgio P. [verfasserIn] Assumpção Aline Moreno Chagas [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2006

Schlagwörter:	ZnII-phenolate complex crystal structure 1H NMR DFT calculation

Übergeordnetes Werk:	In: Journal of the Brazilian Chemical Society - Sociedade Brasileira de Química, 2017, 17(2006), 2, Seite 289-295
Übergeordnetes Werk:	volume:17 ; year:2006 ; number:2 ; pages:289-295

Links:	Link aufrufen Link aufrufen Journal toc Journal toc

Katalog-ID:	DOAJ006398081

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520			\|a We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation.
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allfields	(DE-627)DOAJ006398081 (DE-599)DOAJ586b6e0e7bc44ec180ac711f063be09c DE-627 ger DE-627 rakwb eng QD1-999 Lanznaster Mauricio verfasserin aut Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes 2006 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation. ZnII-phenolate complex crystal structure 1H NMR DFT calculation Chemistry Neves Ademir verfasserin aut Vencato Ivo verfasserin aut Bortoluzzi Adailton J. verfasserin aut Gallardo Hugo verfasserin aut Machado Sérgio P. verfasserin aut Assumpção Aline Moreno Chagas verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 17(2006), 2, Seite 289-295 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:17 year:2006 number:2 pages:289-295 https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei https://doaj.org/toc/1678-4790 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 17 2006 2 289-295
spelling	(DE-627)DOAJ006398081 (DE-599)DOAJ586b6e0e7bc44ec180ac711f063be09c DE-627 ger DE-627 rakwb eng QD1-999 Lanznaster Mauricio verfasserin aut Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes 2006 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation. ZnII-phenolate complex crystal structure 1H NMR DFT calculation Chemistry Neves Ademir verfasserin aut Vencato Ivo verfasserin aut Bortoluzzi Adailton J. verfasserin aut Gallardo Hugo verfasserin aut Machado Sérgio P. verfasserin aut Assumpção Aline Moreno Chagas verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 17(2006), 2, Seite 289-295 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:17 year:2006 number:2 pages:289-295 https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei https://doaj.org/toc/1678-4790 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 17 2006 2 289-295
allfields_unstemmed	(DE-627)DOAJ006398081 (DE-599)DOAJ586b6e0e7bc44ec180ac711f063be09c DE-627 ger DE-627 rakwb eng QD1-999 Lanznaster Mauricio verfasserin aut Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes 2006 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation. ZnII-phenolate complex crystal structure 1H NMR DFT calculation Chemistry Neves Ademir verfasserin aut Vencato Ivo verfasserin aut Bortoluzzi Adailton J. verfasserin aut Gallardo Hugo verfasserin aut Machado Sérgio P. verfasserin aut Assumpção Aline Moreno Chagas verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 17(2006), 2, Seite 289-295 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:17 year:2006 number:2 pages:289-295 https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei https://doaj.org/toc/1678-4790 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 17 2006 2 289-295
allfieldsGer	(DE-627)DOAJ006398081 (DE-599)DOAJ586b6e0e7bc44ec180ac711f063be09c DE-627 ger DE-627 rakwb eng QD1-999 Lanznaster Mauricio verfasserin aut Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes 2006 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation. ZnII-phenolate complex crystal structure 1H NMR DFT calculation Chemistry Neves Ademir verfasserin aut Vencato Ivo verfasserin aut Bortoluzzi Adailton J. verfasserin aut Gallardo Hugo verfasserin aut Machado Sérgio P. verfasserin aut Assumpção Aline Moreno Chagas verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 17(2006), 2, Seite 289-295 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:17 year:2006 number:2 pages:289-295 https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei https://doaj.org/toc/1678-4790 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 17 2006 2 289-295
allfieldsSound	(DE-627)DOAJ006398081 (DE-599)DOAJ586b6e0e7bc44ec180ac711f063be09c DE-627 ger DE-627 rakwb eng QD1-999 Lanznaster Mauricio verfasserin aut Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes 2006 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation. ZnII-phenolate complex crystal structure 1H NMR DFT calculation Chemistry Neves Ademir verfasserin aut Vencato Ivo verfasserin aut Bortoluzzi Adailton J. verfasserin aut Gallardo Hugo verfasserin aut Machado Sérgio P. verfasserin aut Assumpção Aline Moreno Chagas verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 17(2006), 2, Seite 289-295 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:17 year:2006 number:2 pages:289-295 https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei https://doaj.org/toc/1678-4790 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 17 2006 2 289-295
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callnumber-first	Q - Science
author	Lanznaster Mauricio
spellingShingle	Lanznaster Mauricio misc QD1-999 misc ZnII-phenolate complex misc crystal structure misc 1H NMR misc DFT calculation misc Chemistry Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
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topic_title	QD1-999 Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes ZnII-phenolate complex crystal structure 1H NMR DFT calculation
topic	misc QD1-999 misc ZnII-phenolate complex misc crystal structure misc 1H NMR misc DFT calculation misc Chemistry
topic_unstemmed	misc QD1-999 misc ZnII-phenolate complex misc crystal structure misc 1H NMR misc DFT calculation misc Chemistry
topic_browse	misc QD1-999 misc ZnII-phenolate complex misc crystal structure misc 1H NMR misc DFT calculation misc Chemistry
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title	Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
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title_full	Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
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author_browse	Lanznaster Mauricio Neves Ademir Vencato Ivo Bortoluzzi Adailton J. Gallardo Hugo Machado Sérgio P. Assumpção Aline Moreno Chagas
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title_sort	synthesis, structure and molecular modeling of a znii-phenolate complex as a model for znii-containing tyrosinate metalloenzymes
callnumber	QD1-999
title_auth	Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
abstract	We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation.
abstractGer	We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation.
abstract_unstemmed	We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation.
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title_short	Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
url	https://doaj.org/article/586b6e0e7bc44ec180ac711f063be09c http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 https://doaj.org/toc/0103-5053 https://doaj.org/toc/1678-4790
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author2	Neves Ademir Vencato Ivo Bortoluzzi Adailton J. Gallardo Hugo Machado Sérgio P. Assumpção Aline Moreno Chagas
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Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes

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