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Recent Progress in Heteroorganic Chemistry
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Recent Progress in Heteroorganic Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 4767

Special Issue Editor

Prof. Dr. Radomir Jasiński

E-Mail Website
Guest Editor
Department of Organic Chemistry & Technology, Cracow University of Technology, Warszawska 24, 31-155 Krakow, Poland
Interests: cycloaddition reactions; nitrocompounds; cycloaddition; heterocycles; reaction mechanisms; organic reactivity; DFT calculations
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue will cover the most recent trends in the chemistry of heteroorganic compounds: acyclic, cyclic, aliphatic and aromatic, including different type heterorganic segments, both heavy metallic atoms and/or relatively light such as nitrogen, fluorine, silicon etc. In particular, we invite researchers to publish their recent short laboratory notes, communications and full papers regarding the synthesis, chemical transformations, physical properties, structural studies, as well as theoretical considerations based on the analysis of electron density applied to synthetic aspects, reaction molecular mechanisms, and structural analysis.Planned articles can contain experimental results, theoretical considerations as well as comprehensive experimental/theoretical studies. Review articles by experts in the field will also be welcome. All presented articles should contain references to the latest publications on a given subject.

Prof. Dr. Radomir Jasiński
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.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • Heterocyclic Compounds
  • Cancer Treatment
  • COVID-19 Treatment
  • Drug Design
  • Drug Synthesis
  • Molecular Targets
  • Antiviral Agents
  • Immunomodulation
  • Targeted Therapy
  • Drug Resistance
  • Multi-Target Agents
  • Medicinal Chemistry
  • Structure-Activity Relationship (SAR)
  • Preclinical Evaluation
  • Clinical Evaluation
  • Computational Modeling
  • Pharmaceutical Development
  • Oncology
  • SARS-CoV-2
  • Therapeutic Agents

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Published Papers (3 papers)

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Research

20 pages, 6261 KiB  
Article
A Molecular Electron Density Theory Study of the Domino Reaction of N-Phenyl Iminoboranes with Benzaldehyde Yielding Fused Bicyclic Compounds
by Luis R. Domingo, María José Aurell and Mar Ríos-Gutiérrez
Molecules 2023, 28(17), 6211; https://doi.org/10.3390/molecules28176211 - 23 Aug 2023
Viewed by 942
Abstract
The reaction of N-phenyl iminoborane with benzaldehyde yielding a fused aromatic compound, recently reported by Liu et al., has been studied within the Molecular Electron Density Theory (MEDT). Formation of the fused aromatic compound is a domino process that comprises three consecutive [...] Read more.
The reaction of N-phenyl iminoborane with benzaldehyde yielding a fused aromatic compound, recently reported by Liu et al., has been studied within the Molecular Electron Density Theory (MEDT). Formation of the fused aromatic compound is a domino process that comprises three consecutive reactions: (i) formation of a weak molecular complex between the reagents; (ii) an intramolecular electrophilic attack of the activated carbonyl carbon of benzaldehyde on the ortho position of the N-phenyl substituent of iminoborane; and (iii) a formal 1,3-hydrogen shift yielding the final fused aromatic compound. The two last steps correspond to a Friedel–Crafts acylation reaction, the product of the second reaction being the tetrahedral intermediate of an electrophilic aromatic substitution reaction. However, the presence of the imino group adjacent to the aromatic ring strongly stabilizes the corresponding intermediate, being the reaction product when the ortho positions are occupied by t-butyl substituents. This domino reaction shows a great similitude with the Brønsted acid catalyzed Povarov reaction. Although N-phenyl iminoborane can experience a formal [2+2] cycloaddition reaction with benzaldehyde, its higher activation Gibbs free energy compared to the intramolecular electrophilic attack of the activated carbonyl carbon of benzaldehyde on the ortho position of the N-phenyl substituent, 6.6 kcal·mol−1, prevents the formation of the formal [2+2] cycloadduct. The present MEDT study provides a different vision of the molecular mechanism of these reactions based on the electron density. Full article
(This article belongs to the Special Issue Recent Progress in Heteroorganic Chemistry)
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15 pages, 2663 KiB  
Article
Fully Selective Synthesis of Spirocyclic-1,2-oxazine N-Oxides via Non-Catalysed Hetero Diels-Alder Reactions with the Participation of Cyanofunctionalysed Conjugated Nitroalkenes
by Przemysław Woliński, Agnieszka Kącka-Zych, Aneta Wróblewska, Ewelina Wielgus, Rafał Dolot and Radomir Jasiński
Molecules 2023, 28(12), 4586; https://doi.org/10.3390/molecules28124586 - 6 Jun 2023
Cited by 6 | Viewed by 1541
Abstract
Hetero Diels-Alder (HDA) reactions with the participation of E-2-aryl-1-cyano-1-nitroethenes and methylenecyclopentane were evaluated on the basis of experimental as well as quantumchemical data. It was found that contrary to most known HDA reactions, title processes are realised under non-catalytic conditions and with full [...] Read more.
Hetero Diels-Alder (HDA) reactions with the participation of E-2-aryl-1-cyano-1-nitroethenes and methylenecyclopentane were evaluated on the basis of experimental as well as quantumchemical data. It was found that contrary to most known HDA reactions, title processes are realised under non-catalytic conditions and with full regiocontrol. The DFT study shows, without any doubt, the polar but single-step reaction mechanism. Deeper exploration using Bonding Evolution Theory (BET) techniques gives a clear image of the sequences of electron density reorganisation along the reaction coordinate. The first C4-C5 bond is created in phase VII by merging two monosynaptic basins, while the second O1-C6 bond is created in the last phase by a donation of the nonbonding electron density of O1 to C6. Based on the research, we can conclude that the analysed reaction proceeds according to a two-stage one-step mechanism. Full article
(This article belongs to the Special Issue Recent Progress in Heteroorganic Chemistry)
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17 pages, 1722 KiB  
Article
Efficient Synthesis of 1H-Benzo[4,5]imidazo[1,2-c][1,3]oxazin-1-one Derivatives Using Ag2CO3/TFA-Catalyzed 6-endo-dig Cyclization: Reaction Scope and Mechanistic Study
by Abdelkarim El Qami, Badr Jismy, Mohamed Akssira, Johan Jacquemin, Abdellatif Tikad and Mohamed Abarbri
Molecules 2023, 28(5), 2403; https://doi.org/10.3390/molecules28052403 - 6 Mar 2023
Cited by 2 | Viewed by 1706
Abstract
A small library of 1H-benzo[4,5]imidazo[1,2-c][1,3]oxazin-1-one derivatives was prepared in good to excellent yields, involving a Ag2CO3/TFA-catalyzed intramolecular oxacyclization of N-Boc-2-alkynylbenzimidazole substrates. In all experiments, the 6-endo-dig cyclization was exclusively achieved since [...] Read more.
A small library of 1H-benzo[4,5]imidazo[1,2-c][1,3]oxazin-1-one derivatives was prepared in good to excellent yields, involving a Ag2CO3/TFA-catalyzed intramolecular oxacyclization of N-Boc-2-alkynylbenzimidazole substrates. In all experiments, the 6-endo-dig cyclization was exclusively achieved since the possible 5-exo-dig heterocycle was not observed, indicating the high regioselectivity of this process. The scope and limitations of the silver catalyzed 6-endo-dig cyclization of N-Boc-2-alkynylbenzimidazoles as substrates, bearing various substituents, were investigated. While ZnCl2 has shown limits for alkynes with an aromatic substituent, Ag2CO3/TFA demonstrated its effectiveness and compatibility regardless of the nature of the starting alkyne (aliphatic, aromatic or heteroaromatic), providing a practical regioselective access to structurally diverse 1H-benzo[4,5]imidazo[1,2-c][1,3]oxazin-1-ones in good yields. Moreover, the rationalization of oxacyclization selectivity in favor of 6-endo-dig over 5-exo-dig was explained by a complementary computational study. Full article
(This article belongs to the Special Issue Recent Progress in Heteroorganic Chemistry)
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