Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline

Autores
Ellena, Javier Alcides; Punte, Graciela María del Carmen; Rivero, Blas Eduardo
Año de publicación
1996
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(3)A, β=92.68(2)0, andDx=1.374 g-cm−3 forZ=4. The refinement converged toR=0.043,wR=0.038. The molecule is approximately planar, with dihedral angles of 3.7(2.1)0 between the amino group and the aromatic ring, and 3.2(2)0 between the nitro group and the ring. According to the UV spectrum in solution, the molecular geometry indicates weak intramolecular charge transfer. The three-dimensional structure is stabilized by three intermolecular H bonds. A bifurcated one induces the formation of chains along\([10\bar 1]\), while the other two link molecules that belong to adjacent chains and are related by an inversion center.
Facultad de Ciencias Exactas
Materia
Química
Física
Nitroaniline derivatives
2-methyl-5-nitroaniline
nonlinear optic
spectroscopic study
structure determination
hydrogen bonds
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/139221
Acceder
id SEDICI_48c5608e4d283f37208bac64f0262195
oai_identifier_str oai:sedici.unlp.edu.ar:10915/139221
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroanilineEllena, Javier AlcidesPunte, Graciela María del CarmenRivero, Blas EduardoQuímicaFísicaNitroaniline derivatives2-methyl-5-nitroanilinenonlinear opticspectroscopic studystructure determinationhydrogen bondsThe title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(3)A, β=92.68(2)0, andDx=1.374 g-cm−3 forZ=4. The refinement converged toR=0.043,wR=0.038. The molecule is approximately planar, with dihedral angles of 3.7(2.1)0 between the amino group and the aromatic ring, and 3.2(2)0 between the nitro group and the ring. According to the UV spectrum in solution, the molecular geometry indicates weak intramolecular charge transfer. The three-dimensional structure is stabilized by three intermolecular H bonds. A bifurcated one induces the formation of chains along\([10\bar 1]\), while the other two link molecules that belong to adjacent chains and are related by an inversion center.Facultad de Ciencias Exactas1996info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf319-324http://sedici.unlp.edu.ar/handle/10915/139221enginfo:eu-repo/semantics/altIdentifier/issn/1074-1542info:eu-repo/semantics/altIdentifier/issn/1572-8854info:eu-repo/semantics/altIdentifier/issn/0308-4086info:eu-repo/semantics/altIdentifier/issn/0277-8068info:eu-repo/semantics/altIdentifier/doi/10.1007/bf01677094info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:12:57Zoai:sedici.unlp.edu.ar:10915/139221Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:12:57.401SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
title Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
spellingShingle Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
Ellena, Javier Alcides
Química
Física
Nitroaniline derivatives
2-methyl-5-nitroaniline
nonlinear optic
spectroscopic study
structure determination
hydrogen bonds
title_short Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
title_full Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
title_fullStr Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
title_full_unstemmed Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
title_sort Conformational studies of substituted nitroanilines : Geometry of 2-methyl-5-nitroaniline
dc.creator.none.fl_str_mv Ellena, Javier Alcides
Punte, Graciela María del Carmen
Rivero, Blas Eduardo
author Ellena, Javier Alcides
author_facet Ellena, Javier Alcides
Punte, Graciela María del Carmen
Rivero, Blas Eduardo
author_role author
author2 Punte, Graciela María del Carmen
Rivero, Blas Eduardo
author2_role author
author
dc.subject.none.fl_str_mv Química
Física
Nitroaniline derivatives
2-methyl-5-nitroaniline
nonlinear optic
spectroscopic study
structure determination
hydrogen bonds
topic Química
Física
Nitroaniline derivatives
2-methyl-5-nitroaniline
nonlinear optic
spectroscopic study
structure determination
hydrogen bonds
dc.description.none.fl_txt_mv The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(3)A, β=92.68(2)0, andDx=1.374 g-cm−3 forZ=4. The refinement converged toR=0.043,wR=0.038. The molecule is approximately planar, with dihedral angles of 3.7(2.1)0 between the amino group and the aromatic ring, and 3.2(2)0 between the nitro group and the ring. According to the UV spectrum in solution, the molecular geometry indicates weak intramolecular charge transfer. The three-dimensional structure is stabilized by three intermolecular H bonds. A bifurcated one induces the formation of chains along\([10\bar 1]\), while the other two link molecules that belong to adjacent chains and are related by an inversion center.
Facultad de Ciencias Exactas
description The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(3)A, β=92.68(2)0, andDx=1.374 g-cm−3 forZ=4. The refinement converged toR=0.043,wR=0.038. The molecule is approximately planar, with dihedral angles of 3.7(2.1)0 between the amino group and the aromatic ring, and 3.2(2)0 between the nitro group and the ring. According to the UV spectrum in solution, the molecular geometry indicates weak intramolecular charge transfer. The three-dimensional structure is stabilized by three intermolecular H bonds. A bifurcated one induces the formation of chains along\([10\bar 1]\), while the other two link molecules that belong to adjacent chains and are related by an inversion center.
publishDate 1996
dc.date.none.fl_str_mv 1996
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/139221
url http://sedici.unlp.edu.ar/handle/10915/139221
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1074-1542
info:eu-repo/semantics/altIdentifier/issn/1572-8854
info:eu-repo/semantics/altIdentifier/issn/0308-4086
info:eu-repo/semantics/altIdentifier/issn/0277-8068
info:eu-repo/semantics/altIdentifier/doi/10.1007/bf01677094
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
319-324
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 12.982451

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