Noncentrosymmetric organic crystals of barbiturates as potential nonlinear optical phores: experimental and theoretical analyses

Salts of barbituric and 2-thiobarbituric acids with imidazole: polymorphism, supramolecular structure, thermal stability and water solubility

“…2 Secondly, barbituric acids have the properties of potential hydrogen bond acceptors and donors, exist in various ionic or tautomeric forms, polymorphs and also demonstrate the ability to implement C-H-p-and p-p-interactions. 1 These features determine the rich diversity of the molecular and supramolecular structures of compounds and define their application in the design of pharmaceutical cocrystals, 3 catalysis, 4 molecular recognition [5][6][7] and to create magnetic, 8,9 luminescent 10 and non-linear optical [11][12][13][14][15]…”

Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives: Geometric, Electronic Structure, and Stability

“…Besides, the crystals are widely used in the large field, such as nonlinear optical (NLO) materials. 5,6 Although many CL-20-based cocrystals 7−11 have been obtained since Bolton et al prepared a CL-20/2,4,6-trinitrotoluene (TNT) cocrystal in 2011, 12 the preparation of CL-20-based cocrystals is still very difficult due to the complex formation mechanism. Therefore, screening and researching coformers of CL-20 using computational chemical methods is a convenient and low-cost strategy.…”

“…Until now, many methods have been proposed, such as improving crystal quality, physical coating, adding a desensitizer, cocrystallization, and casting technology. − In these methods, cocrystallization, combining two or more neutral species via intermolecular weak interactions, is a powerful technology to reduce the sensitivity without consuming excessive energy. Besides, the crystals are widely used in the large field, such as nonlinear optical (NLO) materials. , Although many CL-20-based cocrystals − have been obtained since Bolton et al prepared a CL-20/2,4,6-trinitrotoluene (TNT) cocrystal in 2011, the preparation of CL-20-based cocrystals is still very difficult due to the complex formation mechanism. Therefore, screening and researching coformers of CL-20 using computational chemical methods is a convenient and low-cost strategy.…”

An Optimal Arrangement of (H2C4N2O3)2– Groups in the First Non-Centrosymmetric Alkali Barbiturate Li2(H2C4N2O3)·2H2O Inducing a Giant Second Harmonic Generation Response and a Striking Birefringence

“…However, all these NLO barbiturate derivatives with the D-π–A structures belong to molecule compounds and have strong absorption within the visible region . Meanwhile, the studies of ionic barbiturates have long been neglected . Only a few trihydro-barbiturates have been reported so far, including Li­(H 3 C 4 N 2 O 3 )­·2H 2 O, NH 4 (H 3 C 4 N 2 O 3 ), K­(H 3 C 4 N 2 O 3 ), Cs­(H 3 C 4 N 2 O 3 ), Co­(H 3 C 4 N 2 O 3 ) 2 , Co­(H 3 C 4 N 2 O 3 ) 2 ­·2H 2 O, Co­(H 3 C 4 N 2 O 3 ) 2 ­·4H 2 O, Ba­(H 3 C 4 N 2 O 3 ) 2 ­·2H 2 O, and Cu­(H 3 C 4 N 2 O 3 ) 2 ­·3H 2 O .…”

“…13 Meanwhile, the studies of ionic barbiturates have long been neglected. 14 19 and Cu-( 20 Among them, although there is a noncentrosymmetric (NCS) transition metal barbiturate, Cu-…”