Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide

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An unpredicted fourfold screw N—H.O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclo­hexane-1,4-dicarboxamide, C8H14N2O2) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and inter­molecular energy analyses determined fro...

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Detalles Bibliográficos
Autores principales: García Reyes, Fernando, Fantoni, Adolfo Carlos, Barón, Máximo, Romano, Rosana Mariel, Punte, Graciela María del Carmen, Echeverría, Gustavo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2018
Materias:
Química
Física
Crystal structure
Hydrogen bonds
IR spectroscopy
Raman spectroscopy
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/99723
https://ri.conicet.gov.ar/11336/86959
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-99723
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Física
Crystal structure
Hydrogen bonds
IR spectroscopy
Raman spectroscopy
spellingShingle Química
Física
Crystal structure
Hydrogen bonds
IR spectroscopy
Raman spectroscopy
García Reyes, Fernando
Fantoni, Adolfo Carlos
Barón, Máximo
Romano, Rosana Mariel
Punte, Graciela María del Carmen
Echeverría, Gustavo Alberto
Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
topic_facet Química
Física
Crystal structure
Hydrogen bonds
IR spectroscopy
Raman spectroscopy
description An unpredicted fourfold screw N—H.O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclo­hexane-1,4-dicarboxamide, C8H14N2O2) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and inter­molecular energy analyses determined from ab initio calculations were employed to examine the influence of weak C—H.O hydrogen-bond inter­actions on the peculiar arrangement of mol­ecules in the tetra­gonal P43212 space group. In addition, the way in which the co-operative effects of those weak bonds might modify their relative influence on mol­ecular packing was estimated from cluster calculations. Based on the results, a structural model is proposed which helps to rationalize the unusual fourfold screw mol­ecular arrangement.
format Articulo
Articulo
author García Reyes, Fernando
Fantoni, Adolfo Carlos
Barón, Máximo
Romano, Rosana Mariel
Punte, Graciela María del Carmen
Echeverría, Gustavo Alberto
author_facet García Reyes, Fernando
Fantoni, Adolfo Carlos
Barón, Máximo
Romano, Rosana Mariel
Punte, Graciela María del Carmen
Echeverría, Gustavo Alberto
author_sort García Reyes, Fernando
title Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
title_short Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
title_full Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
title_fullStr Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
title_full_unstemmed Role of weak C—H…O and strong N—H…O inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
title_sort role of weak c—h…o and strong n—h…o inter­molecular inter­actions on the high-symmetry mol­ecular packing of trans-cyclo­hexane-1,4-dicarboxamide
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/99723
https://ri.conicet.gov.ar/11336/86959
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