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Charge-transfer transitions in CuCU42− and CuBr42− complexes: dependence on the metal-ligand distance

✍ Scribed by J.A. Aramburu; M. Moreno; A. Bencini

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
614 KB
Volume
140
Category
Article
ISSN
0009-2614

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✦ Synopsis

Charge-transfer (CT) transitions in CuCI$-and CuBr:-are studied through SCF MS Xo calculations (using overlapping spheres and the Norman procedure) at different values of the metal-ligand distance, R. The calculated values of three CT transitions agree with experiment for CuCl:-and explain the blue-shifts detected on going from (N-mpH)&uCl~ to (creat),CuCl, as being due to the decrease of the average R value. The allowed CT bands of CuBr:-are predicted to undergo a red-shift of = 7000 cm-' with respect to those of CuCli-in agreement with the optical electronegativity scale. The present work predicts that the two 3eU-+3b,, and 2e,-+3b,, transitions are more sensitive to R than their energy separation, d(x, o), in accordance with results on LiCI:Cu*+, and supports a value for the 3d charge in the 3b,, level of CuB$ of close to 50%.

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