Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F)
Energy profiles linking the reactants M + SO2 (M = V(4F), Nb(6D;4F), and Ta(4F)) with the products observed for these reactions under matrix-isolation conditions, mainly the oxide complex OV(η2-SO) and the sulfide oxides SVO2, SNbO2, and STaO2, have been obtained from DFT and CASSCF-MRMP2 calculatio...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Journal of Nanotechnology |
| Online Access: | http://dx.doi.org/10.1155/2018/9802369 |
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| author | Carlos Velásquez Ana E. Torres Jorge M. Seminario Fernando Colmenares |
| author_facet | Carlos Velásquez Ana E. Torres Jorge M. Seminario Fernando Colmenares |
| author_sort | Carlos Velásquez |
| collection | DOAJ |
| description | Energy profiles linking the reactants M + SO2 (M = V(4F), Nb(6D;4F), and Ta(4F)) with the products observed for these reactions under matrix-isolation conditions, mainly the oxide complex OV(η2-SO) and the sulfide oxides SVO2, SNbO2, and STaO2, have been obtained from DFT and CASSCF-MRMP2 calculations. For each of these interactions, the radical fragments MO + SO can be reached from the lowest-lying quadruplet electronic states of the reactants. As the quadruplet and doublet radical asymptotes that vary only in the spin of the unpaired parallel electrons of the nonmetallic fragment are degenerated, a second reaction leading to the rebounding of the radical fragments can take place through both multiplicity channels. Reaction along the doublet pathway leads in each case to the most stable structure for the oxide SMO2. For the vanadium interaction, recombination of the radical species through the quadruplet channel explains for the oxide product OV(η2-SO). |
| format | Article |
| id | doaj-art-ca883fc86fd64bbd93114d68f186fd58 |
| institution | OA Journals |
| issn | 1687-9503 1687-9511 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Nanotechnology |
| spelling | doaj-art-ca883fc86fd64bbd93114d68f186fd582025-08-20T02:19:37ZengWileyJournal of Nanotechnology1687-95031687-95112018-01-01201810.1155/2018/98023699802369Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F)Carlos Velásquez0Ana E. Torres1Jorge M. Seminario2Fernando Colmenares3Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CDMX 04510, MexicoDepartment of Chemical Engineering, Texas A&M University, College Station, TX 77843, USADepartment of Chemical Engineering, Texas A&M University, College Station, TX 77843, USADepartamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CDMX 04510, MexicoEnergy profiles linking the reactants M + SO2 (M = V(4F), Nb(6D;4F), and Ta(4F)) with the products observed for these reactions under matrix-isolation conditions, mainly the oxide complex OV(η2-SO) and the sulfide oxides SVO2, SNbO2, and STaO2, have been obtained from DFT and CASSCF-MRMP2 calculations. For each of these interactions, the radical fragments MO + SO can be reached from the lowest-lying quadruplet electronic states of the reactants. As the quadruplet and doublet radical asymptotes that vary only in the spin of the unpaired parallel electrons of the nonmetallic fragment are degenerated, a second reaction leading to the rebounding of the radical fragments can take place through both multiplicity channels. Reaction along the doublet pathway leads in each case to the most stable structure for the oxide SMO2. For the vanadium interaction, recombination of the radical species through the quadruplet channel explains for the oxide product OV(η2-SO).http://dx.doi.org/10.1155/2018/9802369 |
| spellingShingle | Carlos Velásquez Ana E. Torres Jorge M. Seminario Fernando Colmenares Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) Journal of Nanotechnology |
| title | Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) |
| title_full | Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) |
| title_fullStr | Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) |
| title_full_unstemmed | Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) |
| title_short | Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(4F), Nb(6D), and Ta(4F) |
| title_sort | applying a nonspin flip reaction scheme to explain for the doublet sulfide oxides smo2 observed for the reactions of so2 with v 4f nb 6d and ta 4f |
| url | http://dx.doi.org/10.1155/2018/9802369 |
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