In this work, based on bis(tetrathiafulvalenyldithio)-germane (bis-TTF-Ge), 37 compounds (noted T0-T36) are designed by introduction of donor and acceptor groups at different substituent positions. The ground state electronic structures, reactivity...
Discovering
new materials with excellent nonlinear optical responses
has recently become a very interesting research topic in the different
domains of materials science. Currently, density functional theory
(DFT) has been shown to be a powerful tool in the explanation and
prediction of the performance of novel nonlinear optical (NLO) materials.
Quantum chemical calculations using DFT/TD-DFT with the B3LYP exchange–correlation
functional are reported to study the NLO properties of 26 bivalent
transition-metal (TM) complexed by six acyclic hexadentate ligands
providing pyridyl/pyrazine–amide-thioether/ether coordination
and differing by the nature of the methylene dichalcogenate spacer
between the rings. However, the geometry parameters and the theoretically
predicted UV–vis absorption spectra of the optimized compounds
M(II)L
i
are in excellent agreement with
the experiment, when available, the trends among the nature of the
TM, the importance of the ligand spacer, and of the substituents of
the pyridine/pyrazine amide ligand are discussed. To the best of our
knowledge, our work evidences for the first time that the hyper-polarizability,
second harmonic generation, and hyper-Rayleigh scattering response
of TM coordination complexes can be correlated to the second ionization
potential of metal and spin state of complexes.
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