A static and dynamic NMR study of 10-hydrazino-BODIPY

10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (...

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Authors: Reviriego, Felipe, Peña-Cabrera, Eduardo, Kokate, Siddhant V., Alkorta, Ibon, Elguero, José
Format: article
Status:Published version
Publication Date:2021
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/245073
Online Access:http://hdl.handle.net/10261/245073
Access Level:Open access
Keyword:DFT calculations
dynamic NMR
GIAO
rotational barriers
SSCC
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spelling A static and dynamic NMR study of 10-hydrazino-BODIPYReviriego, FelipePeña-Cabrera, EduardoKokate, Siddhant V.Alkorta, IbonElguero, JoséDFT calculationsdynamic NMRGIAOrotational barriersSSCC10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (B3LYP) using the 6-311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier.Comunidad de Madrid, Grant/Award Number: P2018/EMT-4329 AIRTEC-CM; Consejo Nacional de Ciencia y Tecnología, Grant/Award Number: 253623, and 123732; DAIP, Grant/Award Number: 2020; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Number: PGC2018-094644-B-C22Peer reviewedJohn Wiley & SonsComunidad de MadridMinisterio de Ciencia, Innovación y Universidades (España)Alkorta, Ibon [0000-0001-6876-6211]Elguero, José [0000-0002-9213-6858]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/245073reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22https://doi.org/10.1002/mrc.5118Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2450732026-05-22T06:33:51Z
dc.title.none.fl_str_mv A static and dynamic NMR study of 10-hydrazino-BODIPY
title A static and dynamic NMR study of 10-hydrazino-BODIPY
spellingShingle A static and dynamic NMR study of 10-hydrazino-BODIPY
Reviriego, Felipe
DFT calculations
dynamic NMR
GIAO
rotational barriers
SSCC
title_short A static and dynamic NMR study of 10-hydrazino-BODIPY
title_full A static and dynamic NMR study of 10-hydrazino-BODIPY
title_fullStr A static and dynamic NMR study of 10-hydrazino-BODIPY
title_full_unstemmed A static and dynamic NMR study of 10-hydrazino-BODIPY
title_sort A static and dynamic NMR study of 10-hydrazino-BODIPY
dc.creator.none.fl_str_mv Reviriego, Felipe
Peña-Cabrera, Eduardo
Kokate, Siddhant V.
Alkorta, Ibon
Elguero, José
author Reviriego, Felipe
author_facet Reviriego, Felipe
Peña-Cabrera, Eduardo
Kokate, Siddhant V.
Alkorta, Ibon
Elguero, José
author_role author
author2 Peña-Cabrera, Eduardo
Kokate, Siddhant V.
Alkorta, Ibon
Elguero, José
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Comunidad de Madrid
Ministerio de Ciencia, Innovación y Universidades (España)
Alkorta, Ibon [0000-0001-6876-6211]
Elguero, José [0000-0002-9213-6858]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv DFT calculations
dynamic NMR
GIAO
rotational barriers
SSCC
topic DFT calculations
dynamic NMR
GIAO
rotational barriers
SSCC
description 10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (B3LYP) using the 6-311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/245073
url http://hdl.handle.net/10261/245073
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22
https://doi.org/10.1002/mrc.5118
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869406330185318400
score 15.811543

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