A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.


Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.


Cancers ◽  
2021 ◽  
Vol 13 (2) ◽  
pp. 304
Author(s):  
Giulia Greco ◽  
Elena Catanzaro ◽  
Carmela Fimognari

Apoptosis has been considered the main mechanism induced by cancer chemotherapeutic drugs for a long time. This paradigm is currently evolving and changing, as increasing evidence pointed out that antitumor agents could trigger various non-canonical or non-apoptotic cell death types. A considerable number of antitumor drugs derive from natural sources, both in their naturally occurring form or as synthetic derivatives. Therefore, it is not surprising that several natural compounds have been explored for their ability to induce non-canonical cell death. The aim of this review is to highlight the potential antitumor effects of natural products as ferroptosis, necroptosis, or pyroptosis inducers. Natural products have proven to be promising non-canonical cell death inducers, capable of overcoming cancer cells resistance to apoptosis. However, as discussed in this review, they often lack a full characterization of their antitumor activity together with an in-depth investigation of their toxicological profile.


2019 ◽  
Vol 66 ◽  
pp. 765-792 ◽  
Author(s):  
Theofanis Aravanis ◽  
Pavlos Peppas ◽  
Mary-Anne Williams

In this article, the epistemic-entrenchment and partial-meet characterizations of Parikh's relevance-sensitive axiom for belief revision, known as axiom (P), are provided. In short, axiom (P) states that, if a belief set $K$ can be divided into two disjoint compartments, and the new information $\varphi$ relates only to the first compartment, then the revision of $K$ by $\varphi$ should not affect the second compartment. Accordingly, we identify the subclass of epistemic-entrenchment and that of selection-function preorders, inducing AGM revision functions that satisfy axiom (P). Hence, together with the faithful-preorders characterization of (P) that has already been provided, Parikh's axiom is fully characterized in terms of all popular constructive models of Belief Revision. Since the notions of relevance and local change are inherent in almost all intellectual activity, the completion of the constructive view of (P) has a significant impact on many theoretical, as well as applied, domains of Artificial Intelligence.


1953 ◽  
Vol 31 (4) ◽  
pp. 439-447 ◽  
Author(s):  
C. Sándorfy

Reasons are given for the belief that many new chemical reactions may be obtained in the excited electronic states of the molecules. By the examples of nitrobenzene, trans → cis isomerization of stilbene and azobenzene, by an interpretation of experimental results concerning acidity and basicity of certain bodies in the excited states, and the evaluation of the charges and dipole moments of the C==N group in different excited states, it is shown how the chemical and physicochemical properties of the molecule may vary from one state to another.


2019 ◽  
Author(s):  
Chem Int

Liquid effluents discharged by hospitals may contain chemical and biological contaminants whose main source is the different substances used for the treatment of patients. This type of rejection can present a sanitary potentially dangerous risk for human health and can provoke a strong degradation of diverse environmental compartments mainly water and soils. The present study focuses on the quality of the liquid effluents of Hassani Abdelkader’s hospital of Sidi Bel-Abbes (West of Algeria). The results reveal a significant chemical pollution (COD: 879 mgO2/L, BOD5: 850 mgO2/L, NH4+ : 47.9 mg/l, NO2- : 4.2 mg/l, NO3- : 56.8 mg/l with respect to WHO standard of 90 mgO2/L, 30 mgO2/L, 0.5 mg/l, 1 mg/l and 1 mg/l respectively). However, these effluents are biodegradable since the ratio COD/BOD5 do not exceeded the value of 2 in almost all samples. The presence of pathogen germs is put into evidence such as pseudomonas, the clostridium, the staphylococcus, the fecal coliforms and fecal streptococcus. These results show that the direct discharge of these effluents constitutes a major threat to human health and the environment.


Author(s):  
Stefan Gründer

Acid-sensing ion channels (ASICs) are proton-gated Na+ channels. Being almost ubiquitously present in neurons of the vertebrate nervous system, their precise function remained obscure for a long time. Various animal toxins that bind to ASICs with high affinity and specificity have been tremendously helpful in uncovering the role of ASICs. We now know that they contribute to synaptic transmission at excitatory synapses as well as to sensing metabolic acidosis and nociception. Moreover, detailed characterization of mouse models uncovered an unanticipated role of ASICs in disorders of the nervous system like stroke, multiple sclerosis, and pathological pain. This review provides an overview on the expression, structure, and pharmacology of ASICs plus a summary of what is known and what is still unknown about their physiological functions and their roles in diseases.


Author(s):  
Chunming Tang ◽  
Yan Qiu ◽  
Qunying Liao ◽  
Zhengchun Zhou

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