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Exchange interaction via hydrogen bridges in dimeric copper(II) complexes. A theoretical analysis

✍ Scribed by F. Nepveu; S. Gehring; L. Walz

Book ID: 103025713
Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 399 KB
Volume: 128
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80344-x

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✦ Synopsis

The singlet-triplet splitting (EST = 2512) is calculated in dimeric [Cu(H20)(NH3)2(OH)]* where the copper atoms are joined by two O-H---0 bridges. This molecule acts as a model for a well investigated copper(R) complex (0---0 2.32(2) R) which shows an antiferromagnetic spin coupling (2112 = -94 cm-l). Calculations with different oxygen-oxygen distances (2.34-2.S4 A) show a nearly linear dependence of the singlet-triplet splitting which is far from being negligible even for the greater O-O distances (2.64-2.84 A).

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