Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60

Refractive index and third‐order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field model

“…is in agreement with previous results within the range 87-138 ϫ 10 3 a.u. calculated with quantum chemical methods [20,46,47,73]. The dispersion coefficients for the ␥-values are larger than for the ␣-values, while they are practically the same for "solute" and "effective" properties.…”

Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3)nM (M=Be and Ca) in comparison with alkalides Li(NH3)nNa (n=1–3)

“…A great deal of work [4,[7][8][9][10][11][12][13][14][15] has been devoted to find the important influencing factors which can lead to a significant increase of the first hyperpolarizability (b 0 ) and to design a new type of NLO materials. Among them, the theoretical investigation [10][11][12][13][14][15][16][17][18][19][20][21][22][23] plays an important role for the new high-performance NLO materials' discovery. As an important strategy, doping is suggested to be a good method to enhance the NLO responses [7,[11][12][13][14][15][16][17][18][19][20][21][22][23][24].…”

“…Among them, the theoretical investigation [10][11][12][13][14][15][16][17][18][19][20][21][22][23] plays an important role for the new high-performance NLO materials' discovery. As an important strategy, doping is suggested to be a good method to enhance the NLO responses [7,[11][12][13][14][15][16][17][18][19][20][21][22][23][24]. Recently, Li et al, proposed a series of alkalidoped compounds with excess electrons, for example Li@calix [4]pyrrole, [13] Li(NH 3 ) n Na (n = 1-3) [18], and Li-H 3 C 4 N 2 Á Á ÁNa 2 [19], as novel and potential high-performance NLO materials [13,[18][19][20][21][22].…”

First hyperpolarizabilities of vinylogue organometallic sesquifulvalene chromophores: A DFT study

“…The density functional theory (DFT) method is a feasible and reliable computational tool to calculate transition‐metal containing systems with affordable computational resources. Some studies have reported the DFT theory, DFT applications, and DFT calculations on optical absorption spectra and the hyperpolarizability of organometallic compounds 18–36. For example, Calaminici 37 evaluated the first hyperpolarizability of a ferrocenyl derivative.…”