Electronic structure of lower singlet states of binuclear copper acetate monohydrate

Abstract

This pciper is dedicated to Professor Sigeru Hllzitzaga on the occclsion of his 65th birthdciy KATSUYUKI OGASAWARA, YUJI MOCHIZUKI, TAKESHI NORO, and KIYOSHI TANAKA. Can. J. Chem. 70, 393 (1992). The electronic structures of the ground state and the excited states due to the 3d-3d transition of copper acetate 3d electron to an unoccupied 3d orbital in either of the two Cu's are located around 1.6-1.8 eV, which corresponds to the energy region of band I. Those of the simultaneous one-electron 3d-3cl excitation in both Cu's (i.e., two-electron excitation) are located around 3.2-3.4 eV. They correspond to the energy region of band 11.

Defects as Color Centers: The Apparent Color of Metal–Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units

“…the two components of the 1 E u state were split by 5 meV only and one of the d–d transitions forbidden in D 4 h got an intensity which is a factor of 100 smaller than the intensity of the 1 A g → 1 E u transition. The excitation energies of both models are identical (1.6 eV) and agree well to calculations on Cu acetate monohydrate …”

“…The excitation energies of both models are identical (1.6 eV) and agree well to calculations on Cu acetate monohydrate. 32 For the Defect PW Units. If a Cu 2+ /Cu + system in D 4h symmetry is considered (blue line), then one peak with high intensity shows up at very low energies.…”