Sulfonimidamides and Imidosulfuric Diamides: Compounds from an Underexplored Part of Biologically Relevant Chemical Space

Two novel solid reagents—1-sulfonimidoyl- and 1-sulfamimidoyl-3-methylimidazolium derivatives—for the synthesis of sulfonimidamides and imidosulfuric diamides, respectively, were developed. It is shown that these reagents are very effective in substitution reactions with various N- and O-nucleophiles; therefore, they significantly extend the accessibility to the chemical space covered by organosulfur(VI) compounds with S=N bonds. In addition, previously unknown imidosulfuric diamides with free imino nitrogen groups were prepared, and their physical and chemical properties were characterized (including molecular geometry, pK_a, Log P, microsomal stability, and reactivity towards typical electrophiles). Similar to other organosulfur(VI) derivatives with S=N bonds, these compounds can be considered as promising bioisosteres of amides, ureas, or sulfonamides.     

Synthesis of azachromones and azachromanones

Chemistry of Heterocyclic Compounds - This minireview highlights known methods for the synthesis of azachromones and azachromanones, including the earliest and the latest examples of their...     

Nickel(ii) N-heterocyclic carbene complexes as efficient catalysts for the Suzuki—Miyaura reaction

Russian Chemical Bulletin - Catalytic activity of nickel(ii) and palladium(ii) N-heterocyclic carbene (NHC) complexes derived from imidazole, benzimidazole, and 1,2,4-triazole was comparatively...     

Aggregation-Enhanced Emission and Thermally Activated Delayed Fluorescence of Derivatives of 9-Phenyl-9H-Carbazole: Effects of Methoxy and tert-Butyl Substituents

Derivatives of 9-phenyl-9H-carbazole were synthesized as efficient emitters exhibiting both thermally activated delayed fluorescence and aggregation-induced emission enhancement. Effects of methoxy and tert-butyl substituents at the different positions of carbazolyl groups on the properties of the emitters were studied. Depending on the substitutions, photoluminescence quantum yields (PLQY) of non-doped solid films of the compounds ranged from 17 % to 53 % which were much higher than those observed for the solutions in low-polarity solvent toluene. Compounds substituted at C-3 and C-6 positions of carbazole moiety by methoxy- and tert-butyl- groups showed the highest solid-state PLQY. Ionization potentials of the studied derivatives in solid-state were found to be in the short range of 5.75–5.89 eV. Well-balanced hole and electron mobilities were detected for tert-butyl-substituted compound. They exceeded 10⁻⁴ cm² (V×s)⁻¹ at electric fields higher than 3×10⁵ V cm⁻¹. Two compounds with the highest solid-state PLQYs showed higher efficiencies in non-doped organic light-emitting diodes than in the doped devices. Maximum external quantum efficiency of 7.2 % and brightness of 15000 cd m⁻² were observed for the best device.     

Chlorotrimethylsilane-promoted synthesis of 1,2,4-triazolopyrimidines from 3,5-diamino-1,2,4-triazoles and pentane-2,4-diones

An efficient synthesis of 2-amino-1-R-[1,2,4]triazolo[1,5-a]- pyrimidinium or 3-amino-2-R-[1,2,4]triazolo[4,3-a]pyrimidi- nium chloride derivatives by heterocyclization of 3,5-diamino- 1-R-1,2,4-triazoles (R = Alk or Ar) with pentane-2,4-diones was developed. The process is promoted by chlorotrimethyl- silane which plays the dual role of carbonyl-activating agent and water scavenger.     

Existence and Uniqueness of Invariant Measures for Stochastic Reaction–Diffusion Equations in Unbounded Domains

In this paper, we investigate the long-time behavior of stochastic reaction–diffusion equations of the type \(\text {d}u = (Au + f(u))\text {d}t + \sigma (u) \text {d}W(t)\), where \(A\) is an elliptic operator, \(f\) and \(\sigma \) are nonlinear maps and \(W\) is an infinite-dimensional nuclear Wiener process. The emphasis is on unbounded domains. Under the assumption that the nonlinear function \(f\) possesses certain dissipative properties, this equation is known to have a solution with an expectation value which is uniformly bounded in time. Together with some compactness property, the existence of such a solution implies the existence of an invariant measure, which is an important step in establishing the ergodic behavior of the underlying physical system. In this paper, we expand the existing classes of nonlinear functions \(f\) and \(\sigma \) and elliptic operators \(A\) for which the invariant measure exists, in particular in unbounded domains. We also show the uniqueness of the invariant measure for an equation defined on the upper half space if \(A\) is the Shrödinger-type operator \(A = \frac{1}{\rho }(\text {div} \rho \nabla u)\) where \(\rho = \text {e}^{-|x|^2}\) is the Gaussian weight.     

Estimation Problems for Periodically Correlated Isotropic Random Fields

Spectral theory of isotropic random fields in Euclidean space developed by M. I. Yadrenko is exploited to find a solution to the problem of optimal linear estimation of the functional

$$ A\zeta ={\sum\limits_{t=0}^{\infty}}\,\,\,{\int_{S_n}} \,\,a(t,x)\zeta (t,x)\,m_n(dx) $$

which depends on unknown values of a periodically correlated (cyclostationary with period T) with respect to time isotropic on the sphere S _n in Euclidean space E ⁿ random field ζ(t, x), t?∈?Z, x?∈?S _n . Estimates are based on observations of the field ζ(t, x)?+?θ(t, x) at points (t, x), t?=???1,???2, ..., x?∈?S _n , where θ(t, x) is an uncorrelated with ζ(t, x) periodically correlated with respect to time isotropic on the sphere S _n random field. Formulas for computing the value of the mean-square error and the spectral characteristic of the optimal linear estimate of the functional Aζ are obtained. The least favourable spectral densities and the minimax (robust) spectral characteristics of the optimal estimates of the functional Aζ are determined for some special classes of spectral densities.

     

Direct Spectroscopic Detection of the Orientation of Free OH Groups in Methyl Lactate–(Water)1,2 Clusters: Hydration of a Chiral Hydroxy Ester

Hydration of chiral molecules is a subject of significant current interest in light of recent experimental observations of chirality transfer from chiral solutes to water in solution and the important roles which water plays in biological events. Using a broadband chirped pulse and a cavity based microwave spectrometer, we detected spectroscopic signatures of the mono‐ and dihydrates of methyl lactate, a chiral hydroxy ester. Surprisingly, these small hydration clusters show highly specific binding preferences. Not only do they strongly prefer the insertion H‐bonding topology, but they also favor specific pointing direction(s) for their non‐H‐bonded hydroxy group(s). We observed that the particular dihydrate conformer identified is not the most stable one predicted. This work highlights the superior capability of high‐resolution spectroscopy to identify specific water binding topologies, and provides quantitative data to test state‐of‐the‐art theory.     

Synthesis,Anticancer, and QSAR Studies of 2‐Alkyl(aryl,hetaryl)quinazolin‐4(3H)‐thione's and [1,2,4]Triazolo[1,5‐c]quinazoline‐2‐thione's Thioderivatives

Considering the frightening high level of mortality from cancer, studies of anticancer agents are vital nowadays. The 24 thioderivatives of 2‐alkyl(aryl)‐quinazolin‐4(3H)‐thiones and 20 thioderivatives of [1,2,4]triazolo[1,5‐c]quinazoline‐2‐thiones were synthesized and evaluated for preliminary in vitro anticancer activity with subsequent in silico QSAR analysis. The substance 18 had the best results inhibiting growth of eight cancer cell lines: CCRF‐CEM of leukemia; SF‐539, SNB‐75, and U251 of CNS cancer; 786, RXF393, and UO‐31 of renal cancer; and MDA‐MB‐231/ATCC of breast cancer (?31.50 – 47.41% of cell growth) with low procancer effect. Calculated QSAR‐models for CCRF‐CEM of leukemia, T‐47D and HS 578T of breast cancer, and mean cell growth demonstrated good rate of anticancer activity prediction (r² = 0.7 – 0.8,  = 0.5 – 0.7).