Charge localization and charge transfer in the Bebq2 monomer and dimer

• Published in: Journal of molecular modeling Vol. 20; no. 8; p. 2397
• Main Authors: Safonov, Andrei A., Bagaturyants, Alexander A.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.08.2014
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; Hopping integrals; Dimers; Beryllium complexes; Charge transfer; Charge localization
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-014-2397-z

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. Graphical Abstracts Charge localization and charge transfer in the Bebq2 monomer and dimerᅟ