Article

Probing the structures and chemical bonding of boron-boronyl clusters using photoelectron spectroscopy and computational chemistry: B4(BO)(n)- (n = 1-3).

Institute of Molecular Sciences, Shanxi University, Taiyuan 030006, China.
The Journal of chemical physics (impact factor: 3.09). 07/2012; 137(4):044307. DOI:10.1063/1.4737863 pp.044307
Source: PubMed

ABSTRACT The electronic and structural properties of a series of boron oxide clusters, B(5)O(-), B(6)O(2)(-), and B(7)O(3)(-), are studied using photoelectron spectroscopy and density functional calculations. Vibrationally resolved photoelectron spectra are obtained, yielding electron affinities of 3.45, 3.54, and 4.94 eV for the corresponding neutrals, B(5)O, B(6)O(2), and B(7)O(3), respectively. Structural optimizations show that these oxide clusters can be formulated as B(4)(BO)(n)(-) (n = 1-3), which involve boronyls coordinated to a planar rhombic B(4) cluster. Chemical bonding analyses indicate that the B(4)(BO)(n)(-) clusters are all aromatic species with two π electrons.

0 0
 · 
0 Bookmarks
 · 
22 Views
Data provided are for informational purposes only. Although carefully collected, accuracy cannot be guaranteed. The impact factor represents a rough estimation of the journal's impact factor and does not reflect the actual current impact factor. Publisher conditions are provided by RoMEO. Differing provisions from the publisher's actual policy or licence agreement may be applicable.

Keywords

analyses
 
aromatic species
 
corresponding neutrals
 
density functional calculations
 
electronic
 
involve boronyls
 
Structural optimizations
 
structural properties
 
π electrons