Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

“…Literature reveals that M06-2X with 54% HF exchange is quite reliable in predicting the NLO response of the materials [56]. Currently, long-range DFT hybrid functionals like M06-2X is frequently implemented for estimating the hyperpolarizability of such systems [18]. Therefore, M06-2X functional performs exceptionally well and has been proven as a suitable DFT functional for exploring NLO properties of Janus molecules.…”

“…The presence of excess electrons can significantly reduce the excitation energy which ultimately increases the NLO response [16]. Electrides [17], alkalides [18],alkaline earthide [19] and metalides [20] are the different classes of diffuse excess electron systems [21][22][23].…”

Superalkali-alkaline earthide ion pairs of δ+(AM-HMHC)-AM′δ− (AM = Li, Na and K; AM′ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study

“…To expand alkalides's variety, besides traditional alkali metal atoms (Li, Na, and K), coinage metal atoms (Cu, Ag, and Au), superalkali clusters (M 3 O, M = Li, Na, and K), and alkaline earth metal atoms (Be, Mg, and Ca) have been used to provide excess electron sources. To date, reported alkalides mainly refer to the following four categories: alkalide, 3,6–12 coinage metalide, 13,14 superalkalide, 15–18 and alkaline-earthide. 19–25 For example, Ayub et al obtained the alkalide of M@[15-crown-5] 11 and M–(C 6 F 6 H 6 ) 2 –M; 12 superalkalide of Li 3 O@[12-crown-4]M; 15 and alkaline-earthide of M + (calix[4]pyrrole)M′ − , M + (NH 3 ) 6 M′ − , and M + (3 6 Adz)M′ − (M = Li, Na, and K; M′ = Be, Mg, and Ca).…”

“…To date, reported alkalides mainly refer to the following four categories: alkalide, 3,6–12 coinage metalide, 13,14 superalkalide, 15–18 and alkaline-earthide. 19–25 For example, Ayub et al obtained the alkalide of M@[15-crown-5] 11 and M–(C 6 F 6 H 6 ) 2 –M; 12 superalkalide of Li 3 O@[12-crown-4]M; 15 and alkaline-earthide of M + (calix[4]pyrrole)M′ − , M + (NH 3 ) 6 M′ − , and M + (3 6 Adz)M′ − (M = Li, Na, and K; M′ = Be, Mg, and Ca). 19–21 However, doping atoms, particularly alkali metal atoms, are very active, and subsequently, the chemical environment for the achievement of alkalide species is quite rigorous.…”