caa a22 4500 60548824X CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1658-y doi (NATIONALLICENCE)springer-10.1007/s00214-015-1658-y Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents [Elektronische Daten] [Georgia Junqueira, Fernando Sato] In the present work, molecular first-order hyperpolarizability ( $$\beta _{\mathrm{tot}}$$ β tot ) and dipole moment (d) are obtained at B3LYP/6-31G(d,p) level of theory by coupled perturbed Hartree-Fock method within the static approach. The investigated molecules are a series of substituted cobalt bis (dicarbollide) derivatives: Hydrogens bonded to the two carbon atoms are replaced by acceptor and donor electron substituents. Correlations between the Hammett electronic parameters of the substituents and the molecular properties are tested. Among them, the named push-pull compounds produced the largest calculated values of $$\beta _{\mathrm{tot}}$$ β tot and d. The UV-Vis spectra are reported for all studied compounds. Springer-Verlag Berlin Heidelberg, 2015 Cobalt bis (dicarbollide) derivatives nationallicence NLO properties nationallicence Hammett electronic parameters nationallicence Absorption spectrum nationallicence Junqueira Georgia Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil aut Sato Fernando Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1658-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1658-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Junqueira Georgia Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil aut NATIONALLICENCE 700 1- Sato Fernando Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214