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Advances in Chemical Bond and Bonding 2.0

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (15 October 2023) | Viewed by 12403

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Dr. Mihai V. Putz

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1. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timisoara, Str. Pestalozzi 16, 300115 Timisoara, Romania
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemical bonding is at the core of chemistry. It actually defines chemistry as an autonomous science, with a certain objective to study, understand, and develop it; it also opens inter-, multi-, and trans-disciplinary junctions with other mathematical (including informatics), natural (physical and quantum), and life (bio-, eco-, medical, and pharma-) sciences alike. Nevertheless, the fundamental research on unifying the chemical bonds recognized parallels on a different (and non-reductive) level: the great unification of forces in nature that physics advocates. In this line, a foreseen physicochemical grand unification of forces would equally be a worthy project for humankind, increasing the knowledge on the existence and betterment of life and of its expansion (given the universal nuclei-synthesis or nuclei-genesis, for instance, in cosmology). On the other side of chemical bond applications, various exotic chemical situations have been reported, such as sextuple bonds, nano- and bio-molecules, and carbon-based aggregates, that need both conceptual and computational explanations as well as experimental analyses. The increased need for molecular designs to assess biotargets through pharmacophores, the practical demands of predictions of the acute toxicity of medicines, and environmental waste compounds; all these actual realities of chemistry, in both its principles and applications, deserve a special forum.

In this generous yet challenging context of the reality and manifesting reality of chemical bonding, this dedicated Topical Collection on the “Advances in Chemical Bond and Bonding” in an open access molecular-oriented science forum is an academic, scholarly, and ultimately social (including knowledge and economic growth by innovation) contribution to the present for future generations of materials and compounds, while having understood and controlled the chemical bonds and interactions in nano- to macro-environments.

We kindly invite you to contribute papers expanding on these and allied concepts for the scientific understanding and control of chemical bonds for a better life and a sustainable environment in the 21st century.

Dr. Mihai V. Putz
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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Keywords

atoms-in-molecules and chemical epistemology
bio-chemical and ligand–receptor interactions
carbon structures and bonding
chemical bonding and nanochemistry
chemical graph theory and chemical topology
electronegativity and chemical reactivity
computational and quantum chemistry
crystallography and solid-state chemistry
sustainable materials

Published Papers (7 papers)

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Research

17 pages, 4629 KiB

Open AccessArticle

Cytotoxic Potential of Novel Quinoline Derivative: 11-(1,4-Bisaminopropylpiperazinyl)5-methyl-5H-indolo[2,3-b]quinoline against Different Cancer Cell Lines via Activation and Deactivation of the Expression of Some Proteins

by Sara Fathy Abd Elrahman, Abdullah A. S. Ahmed, Doaa Abd Elsatar, Salma Elkady, Amira Elgendy, Fatma Alnakeeb, Elshaymaa I. Elmongy, Hanan A. Henidi, Saad M. El-Gendy, Ibrahim El Tantawy El Sayed, Ahmed A. El-Gokha and Mabrouk Attia Abd Eldaim

Int. J. Mol. Sci. 2023, 24(18), 14336; https://doi.org/10.3390/ijms241814336 - 20 Sep 2023

Viewed by 1120

Abstract

The current study evaluated the cytotoxic activity of 11-(1,4-bisaminopropylpiperazinyl)5-methyl-5H-indolo[2,3-b]quinoline (BAPPN), a novel derivative of 5-methyl-5H-indolo[2,3-b]quinoline, against hepatocellular carcinoma (HepG2), colon carcinoma (HCT-116), breast (MCF-7), and lung (A549) cancer cell lines and the possible molecular mechanism through which it exerts its cytotoxic activity. BAPPN was synthesized and characterized with FT-IR and NMR spectroscopy. The binding affinity scores of BAPPN for caspase-3 PDB: 7JL7 was −7.836, with an RMSD of 1.483° A. In silico screening of ADME properties indicated that BAPPN showed promising oral bioavailability records in addition to their high gastrointestinal absorption and blood–brain barrier penetrability. BAPPN induced cytotoxicity, with IC₅₀ values of 3.3, 23, 3.1, and 9.96 μg/mL against cancer cells HepG2, HCT-116, MCF-7, and A549, respectively. In addition, it induced cell injury and morphological changes in ultracellular structure, including cellular delayed activity, vanishing of membrane blebbing, microvilli, cytoplasmic condensation, and shrunken nucleus with more condensed chromatin autophagosomes. Furthermore, BAPPN significantly increased the protein expression of caspase-3 and tumor suppressor protein (P53). However, it significantly reduced the secretion of vascular endothelial growth factor (VEGF) protein into the medium and decreased the protein expression of proliferation cellular nuclear antigen (PCNA) and Ki67 in HepG2, HCT-116, MCF-7, and A549 cells. This study indicates that BAPPN has cytotoxic action against liver, colon, breast, and lung cancer cell lines via the up-regulation of apoptotic proteins, caspase-3 and P53, and the downregulation of proliferative proteins, VEGF, PCNA, and Ki67. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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19 pages, 6080 KiB

Open AccessArticle

Magnetic Nanocomposite Materials Based on Fe₃O₄ Nanoparticles with Iron and Silica Glycerolates Shell: Synthesis and Characterization

by Tat’yana G. Khonina, Alexander M. Demin, Denis S. Tishin, Alexander Yu. Germov, Mikhail A. Uimin, Alexander V. Mekhaev, Artem S. Minin, Maxim S. Karabanalov, Alexey A. Mysik, Ekaterina A. Bogdanova and Victor P. Krasnov

Int. J. Mol. Sci. 2023, 24(15), 12178; https://doi.org/10.3390/ijms241512178 - 29 Jul 2023

Cited by 1 | Viewed by 1157

Abstract

Novel magnetic nanocomposite materials based on Fe₃O₄ nanoparticles coated with iron and silica glycerolates (MNP@Fe(III)Glyc and MNP@Fe(III)/SiGlyc) were obtained. The synthesized nanocomposites were characterized using TEM, XRD, TGA, VMS, Mössbauer and IR spectroscopy. The amount of iron and silica glycerolates in the nanocomposites was calculated from the Mössbauer spectroscopy, ICP AES and C,H-elemental analysis. Thus, it has been shown that the distribution of Fe in the shell and core for MNP@Fe(III)Glyc and MNP@Fe(III)/SiGlyc is 27:73 and 32:68, respectively. The synthesized nanocomposites had high specific magnetization values and a high magnetic response to the alternating magnetic field. The hydrolysis of shells based on Fe(III)Glyc and Fe(III)/SiGlyc in aqueous media has been studied. It has been demonstrated that, while the iron glycerolates shell of MNP@Fe(III)Glyc is resistant to hydrolysis, the silica glycerolates shell of MNP@Fe(III)/SiGlyc is rather labile and hydrolyzed by 76.4% in 24 h at 25 °C. The synthesized materials did not show cytotoxicity in in vitro experiments (MTT-assay). The data obtained can be used in the design of materials for controlled-release drug delivery. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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13 pages, 6799 KiB

Open AccessArticle

Inducing Magnetic Properties with Ferrite Nanoparticles in Resins for Additive Manufacturing

by Rocío Redón, Miriam D. Aviles-Avila, Leopoldo Ruiz-Huerta, Herlinda Montiel, Alex Elías-Zúñiga, Lucy-Caterine Daza-Gómez and Oscar Martínez-Romero

Int. J. Mol. Sci. 2023, 24(14), 11838; https://doi.org/10.3390/ijms241411838 - 24 Jul 2023

Viewed by 1406

Abstract

Additive manufacturing and nanotechnology have been used as fundamental tools for the production of nanostructured parts with magnetic properties, expanding the range of applications in additive processes through tank photopolymerization. Magnetic cobalt ferrite (CoFe₂O₄) and barium ferrite (BaFe₁₂O₁₉) nanoparticles (NPs) with an average size distribution value (D_TEM) of 12 ± 2.95 nm and 37 ± 12.78 nm, respectively, were generated by the hydroxide precipitation method. The dispersion of the NPs in commercial resins (Anycubic Green and IRIX White resin) was achieved through mechanochemical reactions carried out in an agate mortar for 20 min at room temperature, with limited exposure to light. The resulting product of each reaction was placed in amber vials and stored in a box to avoid light exposure. The photopolymerization process was carried out only at low concentrations (% w/w NPs/resin) since high concentrations did not result in the formation of pieces, due to the high refractive index of ferrites. The Raman spectroscopy of the final pieces showed the presence of magnetic NPs without any apparent chemical changes. The electron paramagnetic resonance (EPR) results of the pieces demonstrated that their magnetic properties were maintained and not altered during the photopolymerization. Although significant differences were observed in the dispersion process of the NPs in each piece, we determined that the photopolymerization did not affect the structure and superparamagnetic behavior of ferrite NPs during processing, successfully transferring the magnetic properties to the final 3D-printed piece. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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16 pages, 2897 KiB

Open AccessArticle

Exploring the Non-Covalent Bonding in Water Clusters

by Luis E. Seijas, Cesar H. Zambrano, Rafael Almeida, Jorge Alí-Torres, Luis Rincón and Fernando Javier Torres

Int. J. Mol. Sci. 2023, 24(6), 5271; https://doi.org/10.3390/ijms24065271 - 09 Mar 2023

Cited by 2 | Viewed by 1463

Abstract

QTAIM and source function analysis were used to explore the non-covalent bonding in twelve different water clusters (H₂O)_n obtained by considering n = 2–7 and various geometrical arrangements. A total of seventy-seven O−H⋯O hydrogen bonds (HBs) were identified in the systems under consideration, and the examination of the electron density at the bond critical point (BCP) of these HBs revealed the existence of a great diversity of O−H⋯O interactions. Furthermore, the analysis of quantities, such as

| V (r) | / G (r)

and

H (r)

, allowed a further description of the nature of analogous O−H⋯O interactions within each cluster. In the case of 2-D cyclic clusters, the HBs are nearly equivalent between them. However, significant differences among the O−H⋯O interactions were observed in 3-D clusters. The assessment of the source function (SF) confirmed these findings. Finally, the ability of SF to decompose the electron density (ρ) into atomic contributions allowed the evaluation of the localized or delocalized character of these contributions to ρ at the BCP associated to the different HBs, revealing that weak O−H⋯O interactions have a significant spread of the atomic contributions, whereas strong interactions have more localized atomic contributions. These observations suggest that the nature of the O−H⋯O hydrogen bond in water clusters is determined by the inductive effects originated by the different spatial arrangements of the water molecules in the studied clusters. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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20 pages, 3943 KiB

Open AccessArticle

Thermochemistry of Sulfur-Based Vulcanization and of Devulcanized and Recycled Natural Rubber Compounds

by Franco Cataldo

Int. J. Mol. Sci. 2023, 24(3), 2623; https://doi.org/10.3390/ijms24032623 - 30 Jan 2023

Cited by 6 | Viewed by 3200

Abstract

The vulcanization of rubber compounds is an exothermal process. A carbon black-filled and natural rubber-based (NR) formulation was mixed with different levels of sulfur (0.5, 1.0, 2.0, 4.0 and 6.0 phr) and studied with differential scanning calorimetry (DSC) for the determination of the vulcanization enthalpy. It was found that the vulcanization enthalpy is dependent on the amount of sulfur present in the compound and the vulcanization heat released was −18.4 kJ/mol S if referred to the entire rubber compound formulation or −46.0 kJ/mol S if the heat released is referred only to the NR present in the compound. The activation energy for the vulcanization of the rubber compounds was also determined by a DSC study at 49 kJ/mol and found to be quite independent from the sulfur content of the compounds under study. A simplified thermochemical model is proposed to explain the main reactions occurring during the vulcanization. The model correctly predicts that the vulcanization is an exothermal process although it gives an overestimation of the vulcanization enthalpy (which is larger for the EV vulcanization package and smaller for the conventional vulcanization system). If the devulcanization is conducted mechanochemically in order to break selectively the sulfur-based crosslinks, then the natural rubber compounds recovered from used tires can be re-vulcanized again and the exothermicity of such process can be measured satisfactorily with DSC analysis. This paper not only proposes a simplified mechanism of vulcanization and devulcanization but also proposes an analytical method to check the devulcanization status of the recycled rubber compound in order to distinguish truly devulcanized rubber from reclaimed rubber. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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14 pages, 2715 KiB

Open AccessArticle

Study of the Electrochemical Behavior of N-Substituted-4-Piperidones Curcumin Analogs: A Combined Experimental and Theoretical Approach

by John Amalraj, Claudia E. Vergara, Matías Monroy-Cárdenas, Ramiro Araya-Maturana and Maximiliano Martínez-Cifuentes

Int. J. Mol. Sci. 2022, 23(23), 15043; https://doi.org/10.3390/ijms232315043 - 30 Nov 2022

Cited by 2 | Viewed by 1193

Abstract

The electrochemical behavior of N-methyl- and N-benzyl-4-piperidone curcumin analogs were studied experimentally and theoretically. The studied compounds present different substituents at the para position in the phenyl rings (-H, -Br, -Cl, -CF₃, and -OCH₃). We assessed their electrochemical behavior by differential pulse and cyclic voltammetry, while we employed density functional theory (DFT) M06 and M06-2x functionals along with 6-311+G(d,p) basis set calculations to study them theoretically. The results showed that compounds suffer a two-electron irreversible oxidation in the range of 0.72 to 0.86 V, with surface concentrations ranging from 1.72 × 10⁻⁷ to 5.01 × 10⁻⁷ mol/cm². The results also suggested that the process is diffusion-controlled for all compounds. M06 DFT calculations showed a better performance than M06-2x to obtain oxidation potentials. We found a good correlation between the experimental and theoretical oxidation potential for N-benzyl-4-piperidones (R² = 0.9846), while the correlation was poor for N-methyl-4-piperidones (R² = 0.3786), suggesting that the latter suffer a more complex oxidation process. Calculations of the BDEs for labile C-H bonds in the compounds suggested that neither of the two series of compounds has a different tendency for a proton-coupled electron transfer (PCET) oxidation process. It is proposed that irreversible behavior is due to possible dimerization of the compounds by Shono-type oxidation. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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19 pages, 4460 KiB

Open AccessArticle

Novel Synthesis Methods of New Imidazole-Containing Coordination Compounds Tc(IV, V, VII)—Reaction Mechanism, Xrd and Hirshfeld Surface Analysis

by Mikhail Alexandrovich Volkov, Anton Petrovich Novikov, Mikhail Semenovich Grigoriev, Alexander Mikhailovich Fedoseev and Konstantin Eduardovich German

Int. J. Mol. Sci. 2022, 23(16), 9461; https://doi.org/10.3390/ijms23169461 - 21 Aug 2022

Cited by 8 | Viewed by 1792

Abstract

In this work, we have proposed two new methods for the synthesis of [TcO₂L₄]⁺ (where L = imidazole (Im), methylimidazole (MeIm)) complexes using thiourea (Tu) and Sn(II) as the reducing agents. The main and by-products of the reactions were determined, and possible reaction mechanisms were proposed. We have shown that the reduction of Tc(VII) with thiourea is accompanied by the formation of the Tc(III) intermediate and further oxidation to Tc(V). The reaction conditions’ changing can lead to the formation of Tc(VII) and Tc(IV) salts. Seven new crystal structures are described in this work: Tc(V) complexes, salts with Tc(VII) and Tc(IV) anions. For the halide salts of Tu the cell parameters were determined. In all of the obtained compounds, except for [TcO₂(MeIm)₄]TcO₄, there are π–stacking interactions between the aromatic rings. An increase in the anion size lead to weakening of the intermolecular interactions. The halogen bonds and anion-π interactions were also found in the hexahalide-containing compounds. The Hirshfeld surface analysis showed that the main contribution to the crystal packing is created by the van der Waals interactions of the H···H type (42.5–55.1%), H···C/C···H (17.7–21.3%) and hydrogen bonds, which contribute 15.7–25.3% in total. Full article

(This article belongs to the Special Issue Advances in Chemical Bond and Bonding 2.0)

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