Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes

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Title:Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes
Creators:
Breza, Martin
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 60, 9, pp. 1429-1434

Abstract

<p>Using semiempirical CNDO-UHF method the adiabatic potential surface of <sup>2</sup>[Cu(OH)<sub>6</sub>]<sup>4-</sup> complexes is investigated. The values of vibration and vibronic constants for E<sub>g </sub>- (a<sub>1g </sub>+ e<sub>g</sub>) vibronic interaction attain extremal values for the optimal O-H distance. The Jahn-Teller distortion decreases with increasing O-H distance. The discrepancy between experimentally observed elongated bipyramid of [Cu(OH)<sub>6</sub>]<sup>4-</sup> in Ba<sub>2</sub>[Cu(OH)<sub>6</sub>] and the compressed one obtained by quantum-chemical calculation is explainable by hydrogen bonding of the axial hydroxyl group.

Title:Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes
Creators:
Breza, Martin
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:60
Number:9
Page Range:pp. 1429-1434
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19951429UNSPECIFIED
ID Code:840
Item Type:Article
Deposited On:06 Feb 2009 17:04
Last Modified:06 Feb 2009 16:04

Citation

Breza, Martin (1995) Jahn-Teller Effect in Hexahydroxocuprate(II) Complexes. Collection of Czechoslovak Chemical Communications, 60 (9). pp. 1429-1434. ISSN 0010-0765

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