Abstract:
:The geometrical structure and electronic properties of bis(10-hydroxybenzo[h]quinolinato)beryllium (Bebq2) molecule and its dimer both in the neutral and in the positively and negatively charged states were studied using quantum-chemical calculations. It is found that the excess charge in the charged systems is localized on one of the hydroxybenzoquinoline ligands. Structural changes in charged Bebq2 are pronounced in the charged ligand and nearly negligible in the neutral ligand. Charge transfer from the charged ligand to a neutral one can proceed either within a single Bebq2 monomer molecule or between the different monomers in the Bebq2 dimer. The corresponding hopping integrals were estimated as half the excitation energy from the ground to the first excited state of either the monomer or the dimer calculated at the avoided crossing point.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Safonov AA,Bagaturyants AAdoi
10.1007/s00894-014-2397-zsubject
Has Abstractpub_date
2014-08-01 00:00:00pages
2397issue
8eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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