title: Charge localization and charge transfer in the Bebq2 monomer and dimer.
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.
authors.affiliation: Photochemistry Center RAS, ul. Novatorov 7a, Moscow, 119421, Russia.
authors.forename: Andrei A
authors.initials: AA
authors.lastname: Safonov
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Bagaturyants
references.citation: J Phys Chem A. 2011 Aug 25;115(33):9259-64
references.pmid: 21809889
references.citation: J Chem Phys. 2011 Jun 7;134(21):214113
references.pmid: 21663350
references.citation: J Comput Chem. 2006 Nov 30;27(15):1787-99
references.pmid: 16955487
references.citation: Chem Rev. 2007 Apr;107(4):926-52
references.pmid: 17378615
references.citation: J Comput Chem. 2004 Sep;25(12):1463-73
references.pmid: 15224390
references.citation: J Chem Phys. 2010 Apr 21;132(15):154104
references.pmid: 20423165
references.citation: J Comput Chem. 2011 May;32(7):1456-65
references.pmid: 21370243
references.citation: J Chem Theory Comput. 2013 Mar 12;9(3):1568-79
references.pmid: 26587618
references.citation: Chem Rev. 2012 Jan 11;112(1):289-320
references.pmid: 22191548
references.citation: Acc Chem Res. 2009 Apr 21;42(4):509-18
references.pmid: 19215069
references.citation: Phys Chem Chem Phys. 2014 Jun 7;16(21):9904-24
references.pmid: 24430168
references.citation: J Chem Phys. 2009 Jan 14;130(2):024704
references.pmid: 19154047
references.citation: J Chem Phys. 2008 Nov 28;129(20):204112
references.pmid: 19045857
references.citation: J Chem Theory Comput. 2013 Nov 12;9(11):4860-5
references.pmid: 26583405
references.citation: J Chem Theory Comput. 2014 Apr 8;10(4):1677-85
references.pmid: 26580376
references.citation: Phys Chem Chem Phys. 2011 Apr 14;13(14):6670-88
references.pmid: 21384027
references.citation: Acc Chem Res. 2010 Jul 20;43(7):995-1004
references.pmid: 20443554
references.citation: Phys Rev Lett. 2008 Apr 11;100(14):146401
references.pmid: 18518055