The N2O activation by Rh5 clusters. A quantum chemistry study
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2633-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2633-1 | ||
| 245 | 0 | 4 | |a The N2O activation by Rh5 clusters. A quantum chemistry study |h [Elektronische Daten] |c [Oscar Olvera-Neria, Roberto Avilés, Héctor Francisco-Rodríguez, Virineya Bertin, Raúl García-Cruz, Julio González-Torres, Enrique Poulain] |
| 520 | 3 | |a Nitrous oxide (N2O) is a by-product of exhaust pipe gases treatment produced by motor vehicles. Therefore, the N2O reduction to N2 is necessary to meet the actual environmental legislation. The N2O adsorption and dissociation assisted by the square-based pyramidal Rh5 cluster was investigated using the density functional theory and the zero-order regular approximation (ZORA). The Rh5 sextet ground state is the most active in N2O dissociation, though the quartet and octet states are also active because they are degenerate. The Rh5 cluster spontaneously activates the N2─O cleavage, and the reaction is highly exothermic ca. -75kcal mol-1. The N2─O breaking is obtained for the geometrical arrangement that maximizes the overlap and electron transfers between the N2O and Rh5 frontier orbitals. The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2─O bond. The electron transfer is from the Rh5 HOMO orbital to the N2O antibonding orbital. Graphical Abstract N2O activation by Rh5 clustersᅟ | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Excited states |2 nationallicence | |
| 690 | 7 | |a N2O activation |2 nationallicence | |
| 690 | 7 | |a Spin states |2 nationallicence | |
| 690 | 7 | |a Transition metal clusters |2 nationallicence | |
| 700 | 1 | |a Olvera-Neria |D Oscar |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a Avilés |D Roberto |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a Francisco-Rodríguez |D Héctor |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a Bertin |D Virineya |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a García-Cruz |D Raúl |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a González-Torres |D Julio |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | |
| 700 | 1 | |a Poulain |D Enrique |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-10 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2633-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2633-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Olvera-Neria |D Oscar |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Avilés |D Roberto |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Francisco-Rodríguez |D Héctor |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bertin |D Virineya |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a García-Cruz |D Raúl |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a González-Torres |D Julio |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Poulain |D Enrique |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, D. F., Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-10 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||