Reply to the 'Comment on "Designing potentially singlet fission materials with an anti-Kasha behaviour"' by K. Jindal, A. Majumdar and R. Ramakrishnan, , 2025, , DOI: 10.1039/D4CP02863E.

In this reply to the preceding paper by K. Jindal, A. Majumdar, and R.

Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour.

Correction for 'Designing potentially singlet fission materials with an anti-Kasha behaviour' by Ricardo Pino-Rios , , 2024, , 15386-15392, https://doi.org/10.1039/D4CP01284D.

Exploring Local Reactivity of Large Systems through Combining Conceptual DFT and the GFN2-xTB Method.

This study evaluates the ability of the GFN2-xTB method and Conceptual Density Functional Theory-derived tools to predict local reactivity in large systems. Carbon-based systems such as C, C, Li@C, C, C, C, and C have been used as test sets, and the orbital-weighted dual descriptor was employed to identify nucleophilic and electrophilic regions, providing a comprehensive analysis of their reactivity patterns. The results confirm that the GFN2-xTB method accurately reproduces reactivity profiles observed experimentally and at the DFT level, particularly in well-known fullerenes like C and C.

Exploring the potential energy surface of BH: an exception of the Wade-Mingos rules.

An analysis of the potential energy surface of BH which, according to Wade-Mingos rules should have a tetrahedral structure, is presented. Our results indicate that the global minimum has a planar diamond-like boron skeleton and that the nearest local minimum lies 7.8 kcal mol above it.

Aromatic stabilization energies in excited states at the multiconfigurational level: assessment in archetypal organic rings.

In this study, the excited state (anti)aromaticity of archetypal rings: benzene, cyclobutadiene, and cyclooctatetraene, was investigated using the energetic criterion by calculating aromatic stabilization energies. Calculations were performed at the multiconfigurational level, including dynamic correlation effect corrections using the N-electron valence state perturbation theory (NEVPT2) method. Results were compared with previously published data based on the magnetic and delocalization criteria.

Exploring the Antibacterial and Antiparasitic Activity of Phenylaminonaphthoquinones-Green Synthesis, Biological Evaluation and Computational Study.

Organic compounds with antibacterial and antiparasitic properties are gaining significance for biomedical applications. This study focuses on the solvent-free synthesis (green synthesis) of 1,4-naphthoquinone or 2,3-dichloro-1,4-naphthoquinone with different phenylamines using silica gel as an acid solid support. The study also includes in silico PASS predictions and the discovery of antibacterial and antiparasitic properties of phenylaminonaphthoquinone derivatives -, which can be further applied in drug discovery and development.

Planar tetracoordinate beryllium compounds with a partially covalent Be-Ng bond.

An analysis of the thermodynamic and kinetic stability and the nature of the chemical bond in hypercoordinated compounds with the formula BeHNg (Ng = He-Rn) through high-level calculations is presented in this work. Thermochemical calculations show that, for the heavier noble gases (Ar-Rn), these systems are thermodynamically stable at room temperature; however, this stability decreases due to a weakening of the Be-H interaction, while the Be-Ng bond strengthens going down the periodic table. These results are complemented by Born Oppenheimer molecular dynamics simulations, in which the increasing tendency to dissociate the Be-H bond is evidenced.

New Perspectives on Delocalization Pathways in Aromatic Molecular Chameleons.

This study comprehensively analyzes the magnetically induced current density of polycyclic compounds labeled as "aromatic chameleons" since they can arrange their π-electrons to exhibit aromaticity in both the ground and the lowest triplet state. These compounds comprise benzenoid moieties fused to a central skeleton with 4n π-electrons and traditional magnetic descriptors are biased due to the superposition of local magnetic responses. In the S state, our analysis reveals that the molecular constituent fragments preserve their (anti)aromatic features in agreement with two types of resonant structures: one associated with aromatic benzenoids and the other with a central antiaromatic ring.

Update for Isomerization Stabilization Energies: The Approach.

An alternative approach for calculating aromatic stabilization energies is proposed based on transforming an (anti)aromatic ring into a fulvene isomer. This process gives a value of 34.05 kcal·mol for benzene in the singlet state and a value of -17.

Li E Li : Tetrel Sandwich Complexes with 10-π-Electrons.

When (4n +2) π-electrons are located in single planar ring, it conventionally qualifies as aromatic. According Hückel's rule, systems possessing ten π-electrons should be aromatic. Herein we report a series of D  Li E Li sandwich structures, representing the first global minima featuring ten π-electrons E ring (E=Si-Pb).

Anti-electrostatic cation⋯π-hole and cation⋯lp-hole interactions are stabilized collective interactions.

Collective interactions are a novel type of bond between metals and AX fragments with an electropositive central atom, A, and electronegative X substituents. Here, using electrostatic potential maps and state-of-the-art bonding analysis tools we have shown that collective interactions are anti-electrostatic cation⋯π-Hole or cation⋯lp-Hole interactions.

Deciphering the origin of the first steps in the degradation of azo dyes: a computational study.

Azo dyes find applications across various sectors including food, pharmaceuticals, cosmetics, printing, and textiles. The contaminating effects of dyes on aquatic environments arise from toxic effects caused by their long-term presence in the environment, buildup in sediments, particularly in aquatic species, degradation of pollutants into mutagenic or mutagenic compounds, and low aerobic biodegradability. Therefore, we theoretically propose the first steps of the degradation of azo dyes based on the interaction of hydroperoxyl radical (•OOH) with the dye.

Strong carbon - noble gas covalent bond and fluxionality in hypercoordinate compounds.

Thermodynamic, kinetic, and chemical bonding analysis at the coupled cluster level has been carried out for a series of hypercoordinated carbon compounds with formula CHNg (Ng = He-Rn). Results show that these compounds could be stable at room temperature and Born-Oppenheimer molecular dynamics simulations (BOMD) in conjunction with activation energies indicate high kinetic stability. In addition, all chemical bonding descriptors agree with a strong C-Ng covalent bond and a bonding pattern similar to that of CH.

On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited states.

In this work, we have revisited the aromaticity of benzyne isomers at the unrestricted density functional theory level (UDFT) using the energetic, magnetic, and delocalization criteria. In addition, this last criterion has also been analyzed employing complete active space (CASSCF) calculations. The results show conservation of aromaticity in these monocycles.

Antispasmodic Effect of Root Essential Oil and Potential Mechanisms of Action: Ex Vivo and In Silico Studies.

Infusions of are commonly used in Peruvian folk medicine for treating gastrointestinal disorders. This study aimed to investigate the spasmolytic and antispasmodic effects of essential oil (VPEO) on rat ileum. The basal tone of ileal sections decreased in response to accumulative concentrations of VPEO.

Exploration of the potential energy surface in mixed Zintl clusters applying an automatic Johnson polyhedra generator: the case of EM (E = Si, Ge, Sn; M = Sb, Bi).

A new algorithm called Automatic Johnson Cluster Generator (AJCG) is presented, which, as its name indicates, allows the definition of the desired Johnson polyhedron to subsequently carry out all the possible permutations between the atoms that form this polyhedron. This new algorithm allows the exhaustive study of the structures' potential energy surface (PES). In addition, the AJCG algorithm is helpful for the study of three-dimensional compounds such as boranes or Zintl clusters and their structural derivatives with two or more different atoms.

On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups.

In this article, we studied the capability of bulky groups to contribute to the stabilization of a given compound in addition to the well-known steric effect related to substituents due to their composition (alkyl chains and aromatic groups, among others). For this purpose, the recently synthesized 1-bora-3-boratabenzene anion which contains large substituents was analyzed by means of the independent gradient model (IGM), natural population analysis (NPA) at the TPSS/def2-TZVP level, force field-based energy decomposition analysis (EDA-FF) applying the universal force field (UFF), and molecular dynamics calculations under the GFN2-xTB approach. The results indicate that the bulky groups should not only be considered for their steric effects but also for their ability to stabilize a system that could be very reactive.

Discovery of New 2-Phenylamino-3-acyl-1,4-naphthoquinones as Inhibitors of Cancer Cells Proliferation: Searching for Intra-Cellular Targets Playing a Role in Cancer Cells Survival.

A series of 2-phenylamino-3-acyl-1,4-naphtoquinones were evaluated regarding their in vitro antiproliferative activities using DU-145, MCF-7 and T24 cancer cells. Such activities were discussed in terms of molecular descriptors such as half-wave potentials, hydrophobicity and molar refractivity. Compounds and displayed the highest antiproliferative activity against the three cancer cells and were therefore further investigated.

Electronic Transmutation Concept: Is the Inverse Process Possible? An Evaluation of Main Group Compounds.

The electronic transmutation (ET) concept states that when an element with atomic number gains an electron, it transmutes into a + 1 element, leading to species that possess similar chemical bonding patterns and geometric structures regarding the original ( + 1) element. In this work, the opposite concept, that is, the inverse ET, is assessed. For this purpose, several main group compounds have been analyzed in terms of the adaptive natural density partitioning.

BH Ng (Ar-Rn): Viable Compounds with a B-Ng Covalent Bond.

In this work, we explore, using high-level calculations, the ability of BH to interact with noble gases. The He system is energetically unstable, while the Ne system could only be observed at cryogenic temperatures. In the case of the Ar, Kr and Xe systems, all are energetically stable, even at room temperature.