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dc.contributor.author
Shariatinia, Zahra  
dc.contributor.author
Della Védova, Carlos Omar  
dc.contributor.author
Erben, Mauricio Federico  
dc.contributor.author
Tavasolinasab, Vahid  
dc.contributor.author
Gholivand, Khodayar  
dc.date.available
2019-08-20T21:09:36Z  
dc.date.issued
2012-09  
dc.identifier.citation
Shariatinia, Zahra; Della Védova, Carlos Omar; Erben, Mauricio Federico; Tavasolinasab, Vahid; Gholivand, Khodayar; Synthesis, conformational and NQR analysis of phosphoric triamides containing the P(O)[N] 3 skeleton; Elsevier Science; Journal of Molecular Structure; 1023; 9-2012; 18-24  
dc.identifier.issn
0022-2860  
dc.identifier.uri
http://hdl.handle.net/11336/81883  
dc.description.abstract
New phosphoric triamides with general formula P(O)X 3 where X = N-4-methylpiperazinyl (1), N-4-phenylpiperazinyl (2), N-4-ethoxycarbonyl piperazinyl (3), N-2-tetrahydrofurfuryl (4) were synthesized and characterized by 1H, 13C, 31P NMR, IR, Mass spectroscopy and elemental analysis. The molecular structure for compounds 1-4 were obtained by using quantum chemical calculations (HF and B3LYP methods with the 6-31+G ** basis set). Moreover, optimized structures for previously reported 4-FC 6H 4C(O)NHP(O)X 2 phosphoric triamides, X = pyrrolidin-1-yl (5), piperidin-1-yl (6) and hexamethyleneimin-1-yl (7) were obtained using the solid state structure (CIF files) as a starting point for the gas phase computation in which all independent molecules in structures 6 (seven structures) and 7 (two structures) were included. The computed results were in good agreement with the data obtained from the X-ray crystal structures reported earlier. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated about 5.0 and 10.0 MHz for the 17O atoms of PO and CO bonds. For nitrogen atoms bonded to the phosphorus the NQCCs were found in the range between 4.0 and 5.5 MHz, whereas for compounds 4-7, the expected values for amidic hydrogen atoms are near 300 kHz.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/  
dc.subject
Ab Initio Computations  
dc.subject
Nmr  
dc.subject
Nqr  
dc.subject
Phosphoric Triamide  
dc.subject.classification
Química Inorgánica y Nuclear  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Synthesis, conformational and NQR analysis of phosphoric triamides containing the P(O)[N] 3 skeleton  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-05-06T14:39:54Z  
dc.journal.volume
1023  
dc.journal.pagination
18-24  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Shariatinia, Zahra. Amirkabir University of Technology. Departament of Chemistry; Irán  
dc.description.fil
Fil: Della Védova, Carlos Omar. 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.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.description.fil
Fil: Tavasolinasab, Vahid. Amirkabir University of Technology. Departament of Chemistry; Irán  
dc.description.fil
Fil: Gholivand, Khodayar. Tarbiat Modares University. Department of Chemistry; Irán  
dc.journal.title
Journal of Molecular Structure  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286012002785  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2012.03.045