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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/100138
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:41:24Zoai: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:34982025-09-29 09:41:25.165CONICET 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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1844613308419670016 |
score |
13.070432 |