Theoretical characterization of stable η1-N2O-, η2-N2O-, η1-N2-, and η2-N2-bound species: Intermediates in the addition reactions of nitrogen hydrides with the pentacyanonitrosylferrate(II) ion
The addition of nitrogen hydrides (hydrazine, hydroxylamine, ammonia, azide) to the pentacyanonitrosylferrate(II) ion has been analyzed by means of density functional calculations, focusing on the identification of stable intermediates along the reaction paths. Initial reversible adduct formation an...
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2003
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| LEADER | 10097caa a22012497a 4500 | ||
|---|---|---|---|
| 001 | PAPER-4876 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203428.0 | ||
| 008 | 190411s2003 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0043166442 | |
| 024 | 7 | |2 cas |a ammonia, 14798-03-9, 51847-23-5, 7664-41-7; azide, 12596-60-0, 14343-69-2; ferrous ion, 15438-31-0; hydrazine, 10217-52-4, 13775-80-9, 18500-32-8, 302-01-2, 7803-57-8; hydroxylamine, 7803-49-8; nitrogen, 7727-37-9; nitrous oxide, 10024-97-2 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a INOCA | ||
| 100 | 1 | |a Olabe, J.A. | |
| 245 | 1 | 0 | |a Theoretical characterization of stable η1-N2O-, η2-N2O-, η1-N2-, and η2-N2-bound species: Intermediates in the addition reactions of nitrogen hydrides with the pentacyanonitrosylferrate(II) ion |
| 260 | |c 2003 | ||
| 270 | 1 | 0 | |m Estiú, G.L.; Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq 115, La Plata B1900AVV, Argentina; email: estiu@biol.unlp.edu.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a The addition of nitrogen hydrides (hydrazine, hydroxylamine, ammonia, azide) to the pentacyanonitrosylferrate(II) ion has been analyzed by means of density functional calculations, focusing on the identification of stable intermediates along the reaction paths. Initial reversible adduct formation and further decomposition lead to the η1- and η2-linkage isomers of N2O and N2, depending on the nucleophile. The intermediates (adducts and gas-releasing precursors) have been characterized at the B3LYP/6-31G** level of theory through the calculation of their structural and spectroscopic properties, modeling the solvent by means of a continuous approach. The η2-N2O isomer is formed at an initial stage of adduct decompositions with the hydrazine and azide adducts. Further conversion to the η1-N2O isomer is followed by Fe-N2O dissociation. Only the η1-N2O isomer is predicted for the reaction with hydroxylamine, revealing a kinetically controlled N2O formation. η1-N2 and η2-N2 isomers are also predicted as stable species. |l eng | |
| 593 | |a Depto. Qium. Inorg., Analitica/Q. F., Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires C1428EHA, Argentina | ||
| 593 | |a Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq 115, La Plata B1900AVV, Argentina | ||
| 690 | 1 | 0 | |a AMMONIA |
| 690 | 1 | 0 | |a AZIDE |
| 690 | 1 | 0 | |a FERROUS ION |
| 690 | 1 | 0 | |a HYDRAZINE |
| 690 | 1 | 0 | |a HYDROXYLAMINE |
| 690 | 1 | 0 | |a NITROGEN |
| 690 | 1 | 0 | |a NITROUS OXIDE |
| 690 | 1 | 0 | |a PENTACYANONITROSYLFERRATE(II) |
| 690 | 1 | 0 | |a UNCLASSIFIED DRUG |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a CALCULATION |
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL CALCULATION |
| 690 | 1 | 0 | |a ISOMER |
| 690 | 1 | 0 | |a MOLECULAR STABILITY |
| 690 | 1 | 0 | |a REACTION ANALYSIS |
| 700 | 1 | |a Estiú, G.L. | |
| 773 | 0 | |d 2003 |g v. 42 |h pp. 4873-4880 |k n. 16 |p Inorg. Chem. |x 00201669 |w (AR-BaUEN)CENRE-60 |t Inorganic Chemistry | |
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| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00201669_v42_n16_p4873_Olabe |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v42_n16_p4873_Olabe |y Registro en la Biblioteca Digital |
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