Mostrar el registro sencillo del ítem

dc.contributor.author
Saeed, Aamer  
dc.contributor.author
Flörke, Ulrich  
dc.contributor.author
Fantoni, Adolfo Carlos  
dc.contributor.author
Khurshid, Asma  
dc.contributor.author
Pérez, Hiram  
dc.contributor.author
Erben, Mauricio Federico  
dc.date.available
2018-06-12T21:45:59Z  
dc.date.issued
2017-03  
dc.identifier.citation
Saeed, Aamer; Flörke, Ulrich; Fantoni, Adolfo Carlos; Khurshid, Asma; Pérez, Hiram; et al.; Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives; Royal Society of Chemistry; CrystEngComm; 19; 11; 3-2017; 1495-1508  
dc.identifier.issn
1466-8033  
dc.identifier.uri
http://hdl.handle.net/11336/48470  
dc.description.abstract
The crystal structures of four 1-(R-phenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2IJ1H)-thione derivatives [R = 2-chloro (1), 2,3-di-chloro (2), 2,4-di-methyl (3), and 4-methoxy (4)] were determined and analysis of their molecular conformations was carried out. A comparative study of the intermolecular interactions—including eight closely related structures from CSD—was performed and the degree of isostructurality was quantified. The intermolecular interactions were characterized in terms of the periodic system electron density and the topological analysis highlighted the role of N–H⋯SC hydrogen bonds in the stabilization of the different supramolecular architectures. PIXEL lattice energy calculations revealed that the dispersion component was the major contributor, together with the important role of the Coulombic term to the total energy. The interaction energies for molecular pairs involving N–H⋯SC hydrogen bonds indicated a dominant contribution to packing stabilization coming from the Coulombic components. Hirshfeld surfaces and fingerprint plots allowed us to visualize different intermolecular contacts and their relative contributions to the total surface for each compound. Analysis of the electrostatic potentials (ESP) correlated well with the computed energies, thus characterizing the strengths of the different interactions.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Royal Society of Chemistry  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Thiones  
dc.subject
Molecular Structure  
dc.subject
Intermolecular Interactions  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-06-12T13:30:30Z  
dc.journal.volume
19  
dc.journal.number
11  
dc.journal.pagination
1495-1508  
dc.journal.pais
Reino Unido  
dc.description.fil
Fil: Saeed, Aamer. Quaid-I-Azam University; Pakistán  
dc.description.fil
Fil: Flörke, Ulrich. University of Paderborn; Alemania  
dc.description.fil
Fil: Fantoni, Adolfo Carlos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Khurshid, Asma. Quaid-I-Azam University; Pakistán  
dc.description.fil
Fil: Pérez, Hiram. Universidad de La Habana; Cuba  
dc.description.fil
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina  
dc.journal.title
CrystEngComm  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1039/c6ce02619b  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CE/C6CE02619B