On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method

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Title:On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method
Creators:
Breza, Martin
Manová, Alena
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 64, 8, pp. 1269-1273
Uncontrolled Keywords:Lead(II) clusters, MNDO calculations, Semiempirical calculations, Hydroxo complexes, Molecular structure

Abstract

Optimum geometry of <i>tetrahedro</i>-Pb<sub>4</sub>[(μ<sub>3</sub>-OH)<sub>4</sub>]<sup>4+</sup> cluster obtained by the semiempirical MNDO method corresponds to <i>T</i><sub>d</sub> symmetry. The calculated Pb-Pb (3.70&nbsp;·&nbsp;10<sup>-10</sup> m) and Pb-O (2.33&nbsp;·&nbsp;10<sup>-10</sup> m) distances are in reasonable agreement with experimental X-ray data. Additional H<sub>2</sub>O inclusion makes the agreement worse. <p>

Title:On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method
Creators:
Breza, Martin
Manová, Alena
Uncontrolled Keywords:Lead(II) clusters, MNDO calculations, Semiempirical calculations, 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:64
Number:8
Page Range:pp. 1269-1273
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19991269UNSPECIFIED
ID Code:1554
Item Type:Article
Deposited On:06 Feb 2009 17:10
Last Modified:06 Feb 2009 16:10

Citation

Breza, Martin; Manová, Alena (1999) On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method. Collection of Czechoslovak Chemical Communications, 64 (8). pp. 1269-1273. ISSN 0010-0765

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