Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1658-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1658-y | ||
| 245 | 0 | 0 | |a Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents |h [Elektronische Daten] |c [Georgia Junqueira, Fernando Sato] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Cobalt bis (dicarbollide) derivatives |2 nationallicence | |
| 690 | 7 | |a NLO properties |2 nationallicence | |
| 690 | 7 | |a Hammett electronic parameters |2 nationallicence | |
| 690 | 7 | |a Absorption spectrum |2 nationallicence | |
| 700 | 1 | |a Junqueira |D Georgia |u Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil |4 aut | |
| 700 | 1 | |a Sato |D Fernando |u Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1658-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1658-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Junqueira |D Georgia |u Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sato |D Fernando |u Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||