1 research outputs found
Structural and Spectroscopic Investigations of Two [Cu<sub>4</sub>X<sub>6</sub>]<sup>2ā</sup> (X = Cl<sup>ā</sup>, Br<sup>ā</sup>) Clusters: A Joint Theoretical and Experimental Work
Herein
we report a joint experimental and theoretical investigation
on two tetranuclear CuĀ(I) clusters stabilized by halide ligands. These
clusters are of high interest due to their spectroscopic and optical
properties, more precisely both clusters exhibit thermochromism. The
compounds synthesized by the hydrothermal method have been characterized
by single-crystal X-ray diffraction, UVāvisible spectroscopy
and quantum calculations. Modeled structures have been investigated
by means of DFT and TD-DFT methods. Anharmonic computations have been
performed to better achieve the vibrational investigation. Computations
of the triplet excited states permit us to get more insights into
the structure and electronic structure of the excited states responsible
for the luminescence properties. Calculations are in agreement with
the observed phosphorescence wavelengths