Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1627-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1627-5 | ||
| 245 | 0 | 0 | |a Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology |h [Elektronische Daten] |c [Ofelia Oña, Juan Torres-Vega, Alicia Torre, Luis Lain, Diego Alcoba, Alejandro Vásquez-Espinal, William Tiznado] |
| 520 | 3 | |a A series of small planar boron clusters has extensively been studied in the past using different theoretical approximations, and their chemical bonding has been rationalized in terms of aromaticity, antiaromaticity and conflicting aromaticity. Here, we study these systems by means of our recently proposed orbital localization procedure based on the partitioning of the space according to the electron localization function (ELF) topology. The results are compared with those obtained from the adaptive natural density partitioning (AdNDP) method, which is a most extensively tested orbital localization procedure. Minor discrepancies have been found, especially in large clusters. In those cases, an alternative set of localized AdNDP orbitals recovered the representation obtained by ELF localization procedure. These results support the need for multicenter bonding incorporation into the localization models for rationalizing chemical bonding in atomic clusters. Additionally, the aromatic character of the clusters, when it is present, is adequately supported by the more classical treatment based on the ELF topological analysis. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Electron localization function |2 nationallicence | |
| 690 | 7 | |a Localized orbitals |2 nationallicence | |
| 690 | 7 | |a Chemical bonding |2 nationallicence | |
| 690 | 7 | |a Boron clusters |2 nationallicence | |
| 700 | 1 | |a Oña |D Ofelia |u Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina |4 aut | |
| 700 | 1 | |a Torres-Vega |D Juan |u Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | |
| 700 | 1 | |a Torre |D Alicia |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | |
| 700 | 1 | |a Lain |D Luis |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | |
| 700 | 1 | |a Alcoba |D Diego |u Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | |
| 700 | 1 | |a Vásquez-Espinal |D Alejandro |u Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | |
| 700 | 1 | |a Tiznado |D William |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1627-5 |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/s00214-015-1627-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Oña |D Ofelia |u Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Torres-Vega |D Juan |u Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Torre |D Alicia |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lain |D Luis |u Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alcoba |D Diego |u Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vásquez-Espinal |D Alejandro |u Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tiznado |D William |u Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||