On the Structure of Tetralead(II) Complexes with OH Bridges

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Title:On the Structure of Tetralead(II) Complexes with OH Bridges
Creators:
Breza, Martin
Biskupič, Stanislav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 69, 11, pp. 2045-2054
Uncontrolled Keywords:<i>Ab initio</i> calculations, Geometry optimizations, Lead(II) clusters, DFT, Hydroxo complexes, Molecular structure

Abstract

Using Hartree-Fock, B3LYP and MP2 treatments, the optimal geometries and corresponding electronic structures of tetrahedral [Pb<sub>4</sub>(μ<sub>3</sub>-OH<i>)<sub>n</sub></i>]<i><sup>q</sup></i> and [Pb<sub>4</sub>O(μ<sub>3</sub>-OH)<i><sub>n</sub></i>]<i><sup>q</i>-2</sup> complex cations with total charges <i>q</i> = 8 - <i>n</i> , <i>n</i> = 2, 3, 4, are investigated. After OH<sup>-</sup> removal, the central oxygen atom in [Pb<sub>4</sub>O(μ<sub>3</sub>-OH)<sub>4</sub>]<sup>2+</sup> is shifted to the apical position in [Pb<sub>4</sub>O(μ<sub>3</sub>-OH)<sub>3</sub>]<sup>3+</sup> whereas the [Pb<sub>4</sub>(μ<sub>3</sub>-OH)<sub>2</sub>]<sup>6+</sup> and [Pb<sub>4</sub>O(μ<sub>3</sub>-OH)<sub>2</sub>]<sup>4+</sup> complex cations are unstable. Direct Pb-Pb and O-O interactions are weakly antibonding in all the systems under study. The clusters are held together exclusively by relatively weak Pb-O bonds. A higher stability of the complex cations with a larger number of OH<sup>-</sup> bridges may be confirmed. <p>

Title:On the Structure of Tetralead(II) Complexes with OH Bridges
Creators:
Breza, Martin
Biskupič, Stanislav
Uncontrolled Keywords:<i>Ab initio</i> calculations, Geometry optimizations, Lead(II) clusters, DFT, Hydroxo complexes, Molecular structure
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:69
Number:11
Page Range:pp. 2045-2054
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20042045UNSPECIFIED
ID Code:2319
Item Type:Article
Deposited On:06 Feb 2009 17:17
Last Modified:06 Feb 2009 16:17

Citation

Breza, Martin; Biskupič, Stanislav (2004) On the Structure of Tetralead(II) Complexes with OH Bridges. Collection of Czechoslovak Chemical Communications, 69 (11). pp. 2045-2054. ISSN 0010-0765

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