caa a22 4500 605487774 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00214-015-1627-5 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1627-5 Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology [Elektronische Daten] [Ofelia Oña, Juan Torres-Vega, Alicia Torre, Luis Lain, Diego Alcoba, Alejandro Vásquez-Espinal, William Tiznado] 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. Springer-Verlag Berlin Heidelberg, 2015 Electron localization function nationallicence Localized orbitals nationallicence Chemical bonding nationallicence Boron clusters nationallicence Oña Ofelia 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 aut Torres-Vega Juan Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut Torre Alicia Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain aut Lain Luis Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain aut Alcoba Diego Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina aut Vásquez-Espinal Alejandro Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut Tiznado William Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214 https://doi.org/10.1007/s00214-015-1627-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1627-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Oña Ofelia 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 aut NATIONALLICENCE 700 1- Torres-Vega Juan Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut NATIONALLICENCE 700 1- Torre Alicia Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain aut NATIONALLICENCE 700 1- Lain Luis Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain aut NATIONALLICENCE 700 1- Alcoba Diego Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina aut NATIONALLICENCE 700 1- Vásquez-Espinal Alejandro Doctorado Fisicoquímica Molecular, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut NATIONALLICENCE 700 1- Tiznado William Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, Santiago de Chile, Chile aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/3(2015-03-01), 1-9 1432-881X 134:3<1 2015 134 214