Your browser doesn't support javascript.
loading
Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC-FEG method.
Brandão, Idney; Fonseca, Tertius L; Georg, Herbert C; Castro, Marcos A; Pontes, Renato B.
Affiliation
  • Brandão I; Instituto de Física, Universidade Federal de Goiás, Goiânia-GO, 74690-900, Brazil. tertius@ufg.br.
Phys Chem Chem Phys ; 22(30): 17314-17324, 2020 Aug 14.
Article in En | MEDLINE | ID: mdl-32691034
The structure and electronic properties of the lithium decahydroborate (Li@B10H14) complex in chloroform and water in normal thermodynamic conditions have been investigated using sequential QM/MM calculations by means of the average solvent electrostatic configuration (ASEC) and the Free Energy Gradient (FEG) methods. To obtain the structure of the Li@B10H14 complex in each of the solvents considered, we have performed geometry optimizations in solution using the ASEC-FEG method. The results show, for the first time with a realistic model of the molecular environment, that this alkali-metal-borane cluster is stable in chloroform but unstable in water. We have also explored the role of the electronic polarization of the solute due to solvent in the static first hyperpolarizability. The results show that, despite the reduction due to the effect of electrostatic polarization in chloroform, the Li@B10H14 complex still exhibits a large electronic first hyperpolarizability, with potential for application as a second-order nonlinear optical (NLO) material. In water, in contrast, the contribution of the excess electron for NLO responses is significantly affected by the electrostatic polarization effects. Therefore our results reveal that the influence of the environment must be considered in the design of new stable NLO materials.

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2020 Document type: Article Affiliation country: Brazil Country of publication: United kingdom

Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2020 Document type: Article Affiliation country: Brazil Country of publication: United kingdom