Calixarene-Based Gas Sensors

Davis, Frank; Higson, Séamus P.J.; Oliveira, Osvaldo N.; Shimizu, Flávio M.

doi:10.1007/978-981-15-4810-9_17

Cited by 3 publications

(5 citation statements)

References 97 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In recent years, cyclic oligomers, such as Calix[n]arenes, have proven to be valuable receptors for a wide variety of ligands [73][74][75][76] . Their high affinity and modular backbone have motivated the development of tailor-made macrocycles for numerous applications [77][78][79][80][81] , including gas sensing and capturing devices [82][83][84] . Indeed, and since it was first reported in 1991 85 , the complexation and fixation of CO 2 by aromatic macrocycles has become one of the most promising strategies behind emerging CO 2 capture technologies [86][87][88][89][90][91] .…”

Section: Chemical Insights From Schnet4aim Predictionsmentioning

confidence: 99%

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Gallegos,

Vassilev-Galindo,

Poltavsky

et al. 2024

Nat Commun

View full text Add to dashboard Cite

Machine-learned computational chemistry has led to a paradoxical situation in which molecular properties can be accurately predicted, but they are difficult to interpret. Explainable AI (XAI) tools can be used to analyze complex models, but they are highly dependent on the AI technique and the origin of the reference data. Alternatively, interpretable real-space tools can be employed directly, but they are often expensive to compute. To address this dilemma between explainability and accuracy, we developed SchNet4AIM, a SchNet-based architecture capable of dealing with local one-body (atomic) and two-body (interatomic) descriptors. The performance of SchNet4AIM is tested by predicting a wide collection of real-space quantities ranging from atomic charges and delocalization indices to pairwise interaction energies. The accuracy and speed of SchNet4AIM breaks the bottleneck that has prevented the use of real-space chemical descriptors in complex systems. We show that the group delocalization indices, arising from our physically rigorous atomistic predictions, provide reliable indicators of supramolecular binding events, thus contributing to the development of Explainable Chemical Artificial Intelligence (XCAI) models.

show abstract

Section: Chemical Insights From Schnet4aim Predictionsmentioning

confidence: 99%

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Gallegos,

Vassilev-Galindo,

Poltavsky

et al. 2024

Nat Commun

View full text Add to dashboard Cite

show abstract

“…Calixarenes have been widely used in the field of gas sensing and we will just give a few examples; for more detail, a series of reviews have been published [110][111][112]. As an example, formaldehyde is a carcinogen given off by many manufactured products, including cleaning products and furniture materials such as plywood and medium-density fibreboard, with the World Health Organisation recommending an exposure limit of 0.08 ppm over a 30 min period.…”

Section: Detection Of Carcinogensmentioning

confidence: 99%

“…A wide range of organic solvents are potentially dangerous to health and the environment, many displaying flammable, explosive, toxic, carcinogenic and deleterious environmental effects. There has been a great deal of effort expended into the construction of calixarene-based sensors for these materials [110][111][112]. For example, four different calixarene compounds were coated onto shear acoustic wave sensors and exposed to a range of 21 organic vapours including carcinogenic chlorinated and aromatic vapours with acetone giving the strongest result [114].…”

Section: Detection Of Carcinogensmentioning

confidence: 99%

“…The same group at Baleiksir has also used surface plasmon resonance studies to study for example LB films of simple tetra-undecyl calix(4)resorcinarene on gold surfaces and their response to organic vapours, with chloroform again giving the strongest response [120]. They have also utilised a wide range of other calixarenes and calix(4)resorcinarenes, with much of this work having been reviewed recently [112]. Other workers also constructed composite materials of silica nanoparticles with polyallyl amine and infused them with calix(4 and 8)arenes bearing sulphonate groups [121].…”

Section: Detection Of Carcinogensmentioning

confidence: 99%

“…These were shown to respond to paint vapours within five minutes of exposure, with the calix(4)arene giving the stronger response. A wide range of other calixarenes and related compounds have also been used to sense organic vapours as reviewed previously [110,112]. Calixarenes can also be combined with other measurement techniques to analyse environmental pollutants; a range of calixarenes, for example, could be mixed with polyurethane and polysulphone and spun to form nanofibres immobilised onto a stainless-steel wire [122].…”

Section: Detection Of Carcinogensmentioning

confidence: 99%

See 2 more Smart Citations

Synthetic Receptors for Early Detection and Treatment of Cancer

Davis,

Higson

2023

Biosensors

View full text Add to dashboard Cite

Over recent decades, synthetic macrocyclic compounds have attracted interest from the scientific community due to their ability to selectively and reversibly form complexes with a huge variety of guest moieties. These molecules have been studied within a wide range of sensing and other fields. Within this review, we will give an overview of the most common synthetic macrocyclic compounds including cyclodextrins, calixarenes, calixresorcinarenes, pillarenes and cucurbiturils. These species all display the ability to form a wide range of complexes. This makes these compounds suitable in the field of cancer detection since they can bind to either cancer cell surfaces or indeed to marker compounds for a wide variety of cancers. The formation of such complexes allows sensitive and selective detection and quantification of such guests. Many of these compounds also show potential for the detection and encapsulation of environmental carcinogens. Furthermore, many anti-cancer drugs, although effective in in vitro tests, are not suitable for use directly for cancer treatment due to low solubility, inherent instability in in vivo environments or an inability to be adsorbed by or transported to the required sites for treatment. The reversible encapsulation of these species in a macrocyclic compound can greatly improve their solubility, stability and transport to required sites where they can be released for maximum therapeutic effect. Within this review, we intend to present the use of these species both in cancer sensing and treatment. The various macrocyclic compound families will be described, along with brief descriptions of their synthesis and properties, with an outline of their use in cancer detection and usage as therapeutic agents. Their use in the sensing of environmental carcinogens as well as their potential utilisation in the clean-up of some of these species will also be discussed.

show abstract

Spin-coated films of calix[4]resorcinarenes as sensors for chlorinated solvent vapours

Çapan,

Davis

et al. 2024

J Mater Sci: Mater Electron

View full text Add to dashboard Cite

Calixarene-Based Gas Sensors

Cited by 3 publications

References 97 publications

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Synthetic Receptors for Early Detection and Treatment of Cancer

Spin-coated films of calix[4]resorcinarenes as sensors for chlorinated solvent vapours

Contact Info

Product

Resources

About