Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach

Mostrar todas las versiones(2)

The population analysis of higher order densities previously described by us and other investigators, has been applied to the description of 1,5-X2B3H3(X = N, CH, P, SiH, BH-) members of the closo-borane family. The calculated results, obtained at the SCF level, suggest the presence of three-center...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Torre, A., Lain, L., Bochicchio, R., Ponec, R.
Formato:	JOUR
Materias:	Density matrices Multicenter bonds Population analysis
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01928651_v20_n10_p1085_Torre
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach
Publicado: (1999)

Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
por: Ponec, R., et al.

Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
por: Bochicchio, Roberto Carlos
Publicado: (2000)

Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach
por: Torre, A.
Publicado: (1999)

Topological population analysis from higher order densities. I. Hartree-Fock level
por: Bochicchio, R., et al.

Multicenter bonding within the AIM theory
por: Bochicchio, R., et al.

Topological population analysis from higher order densities II. The correlated case
por: Torre, A., et al.

Topological population analysis from higher order densities. I. Hartree-Fock level
por: Bochicchio, Roberto Carlos
Publicado: (2000)

Multicenter bonding within the AIM theory
por: Bochicchio, Roberto Carlos
Publicado: (2001)

Topological population analysis from higher order densities II. The correlated case
Publicado: (2002)

Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
por: Lobayan, R.M., et al.

Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
por: Bochicchio, Roberto Carlos
Publicado: (2011)

Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
por: Lobayan, R.M
Publicado: (2011)

Description of functional groups by means of domain-restricted reduced density matrices
por: Alcoba, D.R., et al.

Picture of Bonding in Protonated Phosphorus and Arsenic Clusters. Detection of 3-Center Bonds from the Generalized Population Analysis
por: Bochicchio, R., et al.

Determination of Atomic Valence Indices from Population Analyses at Correlated Level
por: Bochicchio, R., et al.

Description of functional groups by means of domain-restricted reduced density matrices
por: Bochicchio, Roberto Carlos
Publicado: (2007)

Determination of three-center bond indices from population analyses: A fuzzy atom treatment
por: Torre, A., et al.

On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
por: Bochicchio, R.C., et al.

Electron-density topology in molecular systems: Paired and unpaired densities
por: Lobayan, R.M., et al.
Publicado: (2005)

Electron-density topology in molecular systems: Paired and unpaired densities
por: Lobayan, R.M., et al.

Electron-density topology in molecular systems: Paired and unpaired densities
por: Lobayan, R.M., et al.
Publicado: (2005)

On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
por: Bochicchio, Roberto Carlos, et al.
Publicado: (1993)

A study of the relationships between unpaired electron density, spin-density and cumulant matrices
por: Lain, L., et al.

Pair population analysis within AIM theory
por: Bochicchio, R., et al.

Graphical Linking of MO Multicenter Bond Index and VB Structures : II- 5-c Rings and 6-c Heterocyclic Rings
por: Bollini, Carlos Guido, et al.
Publicado: (2001)

Determination of three-center bond indices from population analyses: A fuzzy atom treatment
por: Bochicchio, Roberto Carlos
Publicado: (2005)

Mean amplitudes of vibration of phosphine borane and trifluorophosphine borane
por: Barán, Enrique José
Publicado: (2005)

Electron-density topology in molecular systems: Paired and unpaired densities
por: Bochicchio, Roberto Carlos
Publicado: (2005)

Determination of Atomic Valence Indices from Population Analyses at Correlated Level
por: Bochicchio, Roberto Carlos
Publicado: (2003)

Bond orders and their relationships with cumulant and unpaired electron densities
por: Torre, A., et al.

Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
por: Ponec, R.
Publicado: (2000)

Studies of population analysis at the correlated level: Determination of three-center bond indices
por: Lain, L., et al.

Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
por: Alcoba, D.R., et al.

On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons
por: Ponec, R., et al.

Toward (car)borane-based molecular magnets
por: Oliva, J.M., et al.

A study of the relationships between unpaired electron density, spin-density and cumulant matrices
por: Bochicchio, Roberto Carlos
Publicado: (2011)

The rohf extension of the statistical population analysis of electron and spin densities
por: Medrano, J.A., et al.

Electronic structure studies of diradicals derived from closo-carboranes
por: Oliva, J.M., et al.

Molecular magnetism in closo -azadodecaborane supericosahedrons
por: Alcoba, D.R., et al.