Cyanurates consisting of intrinsic planar π-conjugated 6-membered rings: An emerging source of optical functional materials

CHNO isomers and derivatives – a computational overview

“…For instance, the deprotonation derivatives cyanurates form coplanar p-conjugated six-membered rings with outstanding optical properties for end use as birefringent and NLO (nonlinear optic) materials. 26 Not only the cyclodimer 1,3diazetidine-2,4-dione 27 but also other linear and cyclic oligomers of isocyanic acid (HNCO) n (n = 2, 3, 4,. . .)…”

Noncentrosymmetric Ba6In2Q10 (Q = S, Se): Structural Chemistry and Nonlinear-Optical Activity

“…Second, the structural differences can be simply described as follows. The structures of 1 and 2 can be obtained based on those of 3 and 4 by breaking the shared Q atoms connecting the InS 4 units, thus resulting in structural transformation. , The exact control factor for forming 1 – 4 is unclear in view of the absence of in situ techniques in this work. However, the successful syntheses of 1 and 2 suggest that it is possible to obtain new structures that are highly related with the parent materials.…”

AZn4(OH)4(C3N3O3)2 (A = Mg, Zn): Two Zn-Based Cyanurate Crystals with Various Cation Coordination and Large Birefringence

“…Most of the cyanurates containing (C 3 N 3 O 3 ) 3− groups are synthesized by exothermic solid-state metathesis at high temperature and high pressure, which are difficult to obtain in solution. 17,29,30 In contrast, we synthesized the two cyanurates by a simpler and energy-saving hydrothermal method, which also provides a new synthetic method for cyanurates. Moreover, the experimental powder XRD patterns are in good agreement with the calculated results, confirming the phase purity of AZn The optical birefringence value is an important parameter for birefringent crystals.…”

“…This is mainly owing to the following reasons: (i) In (H x C 3 N 3 O 3 ) x −3 groups, C, N, and O have strong covalent interactions and exhibit wide band gaps with UV transparency. (ii) The (C 3 N 3 ) ring in (H x C 3 N 3 O 3 ) x −3 has a stronger π-conjugated interaction than that of the (B 3 O 3 ) ring in (B 3 O 6 ) 3– , and this factor increases birefringence of cyanurates. − To date, many cyanurate birefringent crystals, such as K 2 (C 3 N 3 O 3 H), Ba 2 M­(C 3 N 3 O 3 ) 2 (M = Mg, Ca), RE­(H 2 C 3 N 3 O 3 ) 2 ·(OH)· x H 2 O (RE = La, Y, and Gd), and Li 2 Ca­(H 2 C 3 N 3 O 3 ) 4 ·6H 2 O, have been discovered. All these cyanurate crystals exhibit good birefringent performance and could be used as UV birefringent materials if large single crystals are obtained.…”

“…AZn 4 (OH) 4 (C 3 N 3 O 3 ) 2 (A = Mg, Zn) crystals were synthesized by the hydrothermal method (for detailed description of synthesis, see Supporting Information). Most of the cyanurates containing (C 3 N 3 O 3 ) 3– groups are synthesized by exothermic solid-state metathesis at high temperature and high pressure, which are difficult to obtain in solution. ,, In contrast, we synthesized the two cyanurates by a simpler and energy-saving hydrothermal method, which also provides a new synthetic method for cyanurates. Moreover, the experimental powder XRD patterns are in good agreement with the calculated results, confirming the phase purity of AZn 4 (OH) 4 (C 3 N 3 O 3 ) 2 samples (Figure S1).…”