The cover image is based on the Research Article Solvent effects on the sodium borohydride reduction of 2-halocyclohexanones by Daniela Rodrigues Silva, Lucas A. Zeoly, Pascal Vermeeren, Rodrigo A. Cormanich, Trevor A. Hamlin, Célia Fonseca Guerra and Matheus P. Freitas, https://doi.org/10.1002/poc.4556.

The careers of two pioneers of modern physical organic chemistry, Sir Christopher K. Ingold (photograph on the left) and Saul Winstein, are reviewed. That neither of these eminent scholars received the Nobel Prize in Chemistry is discussed in light of their numerous and timely nominations for this award. Nomination data comes from the Nobel Foundation's Nomination Archive.

In this article, electrical conductivity of aluminum chloride (AlCl₃) and 1-butyl-3-methylimidazolium chloride (BMIC) ionic liquid electrolytes was reported as a function of temperature and AlCl₃ mole fraction. Electrical conductivity increases when the mole fraction of AlCl₃ is between 0 and 0.50 and decreases when the concentration of AlCl₃ exceeds 0.50. An anionic species distribution profile was developed to correlate electrical conductivity, and it was found that $\mathrm{AlC}{\mathrm{l}}_4^{-}$ anion mainly influences the electrical conductivity of AlCl₃:BMIC electrolytes.

Structure–activity relationship of alkanes and derivatives for the abilities of C(sp³)H bonds toward their H-atom transfer reactions is researched by bond dissociation free energy ΔG^o(XH), intrinsic resistance energy ΔG^≠_XH/X, and thermo-kinetic parameter ΔG^≠o(XH).

This article uses two theories, DFT and TD-DFT, to study a series of Ir complexes through theoretical calculations. By analyzing their luminescence color, molecular frontier orbitals, absorption and spin orbit coupling coefficients in CH2Cl2 solution, and other data, their performance is evaluated. Finally, complexes with high spin orbit coupling coefficients are obtained.

Benzofuran-based building blocks are used as a standard molecule to search for new building blocks. Similarity analysis is performed to screen/search potential candidates for photodetectors based on the chemical structural similarity. Extended-connectivity fingerprints (ECFPs) are used for the similarity analysis. The virtual libraries of unique monomers are enumerated. The breaking retro-synthetically interesting chemical substructures (BRICS) method is used to design building blocks by automatically decomposing and combining monomers in enumerated libraries.

The structure, total energy, dipole moment, Hirshfeld charge, molecular electrostatic potential, infrared, Raman, and UV-Vis spectra of 3-chlorothieno[2,3-b]pyridine-2-carbonitrile (CPC) under EEF through density functional theory. The calculations indicated that the bond length, the bond angle, total energy, dipole moment, and energy gap of CPC are strongly affected by EEF. Infrared, Raman, and UV-Vis spectra showed stark vibration effect with the increasing EFF. Our results provide a basis for further applications of CPC with and without EEF.

Experimental and theoretical studies on the OH + CH₂ = CHCH₂Br reaction have been performed. New pathways have been proposed in the mechanisms. Canonical variational transition state theory had a good performance predicting experimental results.

2-Halocyclohexanones are more reactive than cyclohexanone itself, and the main product is cis. However, only microsolvation could properly model the reduction reaction pathway involving the polar transition states.