Theoretical study on the nonlinear optical properties of donor/acceptor-functionalized trigonal dehydrobenzoannulenes

Role of charge transfer on the nonlinear optical properties of donor-π-acceptor (D-π-a) conjugated schiffbases with DFT approach

“…In comparison, N-(9-anthrylmethylidene) methylamine exhibits a reasonable SHG efficiency owing to the better conjugation [34,35] than N1-[(E)-1-(9-anthryl) methylidene]-1-ethanamine. However, both compounds failed to reach the SHG efficiency of urea at macroscopic level (solid state) because of the lack of CT interaction in the D-π-A conjugated system.…”

“…The SHG efficiency of the compound N1 ‐[( E )‐1‐(9‐anthryl) methylidene]‐1‐ethanamine is 0.02 times, and it is 0.08 times than that of urea for N ‐(9‐anthrylmethylidene) methylamine. In comparison, N ‐(9‐anthrylmethylidene) methylamine exhibits a reasonable SHG efficiency owing to the better conjugation than N1 ‐[( E )‐1‐(9‐anthryl) methylidene]‐1‐ethanamine. However, both compounds failed to reach the SHG efficiency of urea at macroscopic level (solid state) because of the lack of CT interaction in the D‐π‐A conjugated system.…”

Analysis on linear and nonlinear optical properties of two Bisphenols with DFT approach: A comparative study

“…This deviation from coplanarity is more pronounced in 4,4 0 thiodiphenol molecule, where the plane S1-C12-C5-C4 and S1-C5-C12-C13 has a twist of 52°. On comparison, high coplanarity is achieved in 4,4 0 sulfonyldiphenol molecule, which leads to greater p conjugation range and hence a better NLO response [25,26]. Besides, the bond angles between the two phenolic O atoms with ring C atoms are exactly twisted in opposite sense in solid state of 4,4 0 thiodiphenol.…”

“…Since both Bisphenols have multiple donor and acceptors; they come under the two dimensional charge transfer (2DCT) category rather than one dimensional charge (1DCT) category. In 2DCT the off diagonal components of first order hyperpolarizability (b) are significant than diagonal components [12]. Furthermore, the 2DCT chromophores exhibit a large value of b with better transparency in the visible region and thereby improve the second harmonic generation (SHG) in macroscopic level through off diagonal components of b [13].…”

Synthesis of 2,2′-diamino-7-tert-butyl-9,9′-spirobifluorene starting from 4,4′-di-tert-butylbiphenyl

“…These compounds possess a variety of merits, such as high thermal and morphological stability and high transparence due to their spiro structures [5][6][7][8][9][10][11][12]. Most spirobifluorene derivatives are synthesized from the central spirobifluorene with equal or different substituents in one or more positions [13].…”