On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case

Autores
Pozzi, Carlos Gustavo; Fantoni, Adolfo Carlos; Goeta, Andrés E.; De Matos Gomes, Etelvina; McIntyre, Garry J.; Punte, Graciela Maria
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal, for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction study at 100 K. Although the largest difference between estimated and experimental reference values amounts to 0.06 Å2, this value being about six times the experimental uncertainty, the agreement is better
than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested method, particularly for the amino atoms, is thoroughly analyzed.
Fil: Pozzi, Carlos Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Fantoni, Adolfo Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Goeta, Andrés E.. University Of Durham. Dep.of Chemistry; Reino Unido
Fil: De Matos Gomes, Etelvina. Universidade do Minho; Portugal
Fil: McIntyre, Garry J.. Institut Laue Langevin; Francia
Fil: Punte, Graciela Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Materia
ANISOTROPIC DISPLACEMENT PARAMETERS
MOLECULAR CRYSTAL
PERIODIC CALCULATION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/100138
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/100138
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test casePozzi, Carlos GustavoFantoni, Adolfo CarlosGoeta, Andrés E.De Matos Gomes, EtelvinaMcIntyre, Garry J.Punte, Graciela MariaANISOTROPIC DISPLACEMENT PARAMETERSMOLECULAR CRYSTALPERIODIC CALCULATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal, for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction study at 100 K. Although the largest difference between estimated and experimental reference values amounts to 0.06 Å2, this value being about six times the experimental uncertainty, the agreement is better<br />than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested method, particularly for the amino atoms, is thoroughly analyzed.Fil: Pozzi, Carlos Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Fantoni, Adolfo Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Goeta, Andrés E.. University Of Durham. Dep.of Chemistry; Reino UnidoFil: De Matos Gomes, Etelvina. Universidade do Minho; PortugalFil: McIntyre, Garry J.. Institut Laue Langevin; FranciaFil: Punte, Graciela Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaElsevier Science2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100138Pozzi, Carlos Gustavo; Fantoni, Adolfo Carlos; Goeta, Andrés E.; De Matos Gomes, Etelvina; McIntyre, Garry J.; et al.; On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case; Elsevier Science; Chemical Physics; 423; 7-2013; 85-910301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2013.07.004info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0301010413002991info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:09:59Zoai:ri.conicet.gov.ar:11336/100138instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:10:00.286CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
title On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
spellingShingle On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
Pozzi, Carlos Gustavo
ANISOTROPIC DISPLACEMENT PARAMETERS
MOLECULAR CRYSTAL
PERIODIC CALCULATION
title_short On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
title_full On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
title_fullStr On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
title_full_unstemmed On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
title_sort On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
dc.creator.none.fl_str_mv Pozzi, Carlos Gustavo
Fantoni, Adolfo Carlos
Goeta, Andrés E.
De Matos Gomes, Etelvina
McIntyre, Garry J.
Punte, Graciela Maria
author Pozzi, Carlos Gustavo
author_facet Pozzi, Carlos Gustavo
Fantoni, Adolfo Carlos
Goeta, Andrés E.
De Matos Gomes, Etelvina
McIntyre, Garry J.
Punte, Graciela Maria
author_role author
author2 Fantoni, Adolfo Carlos
Goeta, Andrés E.
De Matos Gomes, Etelvina
McIntyre, Garry J.
Punte, Graciela Maria
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv ANISOTROPIC DISPLACEMENT PARAMETERS
MOLECULAR CRYSTAL
PERIODIC CALCULATION
topic ANISOTROPIC DISPLACEMENT PARAMETERS
MOLECULAR CRYSTAL
PERIODIC CALCULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal, for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction study at 100 K. Although the largest difference between estimated and experimental reference values amounts to 0.06 Å2, this value being about six times the experimental uncertainty, the agreement is better<br />than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested method, particularly for the amino atoms, is thoroughly analyzed.
Fil: Pozzi, Carlos Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Fantoni, Adolfo Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Goeta, Andrés E.. University Of Durham. Dep.of Chemistry; Reino Unido
Fil: De Matos Gomes, Etelvina. Universidade do Minho; Portugal
Fil: McIntyre, Garry J.. Institut Laue Langevin; Francia
Fil: Punte, Graciela Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
description The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms in molecular crystals is proposed. As a test case we have used the para-nitroaniline crystal, for which a reference set of ADPs has been obtained by performing a single crystal neutron diffraction study at 100 K. Although the largest difference between estimated and experimental reference values amounts to 0.06 Å2, this value being about six times the experimental uncertainty, the agreement is better<br />than three experimental uncertainties for 33 out of the total of 36 ADPs. The performance of the suggested method, particularly for the amino atoms, is thoroughly analyzed.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/100138
Pozzi, Carlos Gustavo; Fantoni, Adolfo Carlos; Goeta, Andrés E.; De Matos Gomes, Etelvina; McIntyre, Garry J.; et al.; On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case; Elsevier Science; Chemical Physics; 423; 7-2013; 85-91
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100138
identifier_str_mv Pozzi, Carlos Gustavo; Fantoni, Adolfo Carlos; Goeta, Andrés E.; De Matos Gomes, Etelvina; McIntyre, Garry J.; et al.; On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case; Elsevier Science; Chemical Physics; 423; 7-2013; 85-91
0301-0104
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2013.07.004
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0301010413002991
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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