Biomimetic folding of small organic molecules driven by multiple non-covalent interactions

2019 ◽  
Vol 6 (7) ◽  
pp. 936-941 ◽  
Author(s):  
Tangxin Xiao ◽  
Lixiang Xu ◽  
Jie Wang ◽  
Zheng-Yi Li ◽  
Xiao-Qiang Sun ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Organic Molecules ◽  
Low Molecular Weight ◽  
Small Organic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The supramolecular self-folding of UPy-based monomers with low molecular weight driven by multiple non-covalent interactions has been developed.

Low Molecular Weight Hydrogel for Super Efficient Separation of Small Organic Molecules Based on Size Effect

2019 ◽  
Vol 7 (13) ◽  
pp. 11062-11068 ◽  
Author(s):  
Chuanjiang Jian ◽  
Ning Tao ◽  
Long Xu ◽  
Miaochang Liu ◽  
Xiaobo Huang ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Size Effect ◽  
Organic Molecules ◽  
Low Molecular Weight ◽  
Small Organic Molecules ◽  
Efficient Separation

scholarly journals PLANT AND FOOD METABOLOMICS IN THE POST-GENOMIC ERA: CONCEPTS, METHODOLOGIES AND APPLICATIONS

1970 ◽  
Vol 62 ◽  
Author(s):  
Carmen Socaciu
Keyword(s):  
Molecular Weight ◽  
Metabolic Profile ◽  
Organic Molecules ◽  
Living Organism ◽  
Critical Discussion ◽  
Low Molecular Weight ◽  
Small Organic Molecules ◽  
Metabolite Pool ◽  
Short Time ◽  
Metabolite Target Analysis

The metabolome (by analogy to genome, transcriptome, proteome) represents generally the total metabolite pool of a living organism, the entire complement of all the low molecular weight metabolites (small organic molecules, i.e. sugars, amino acids, flavours, acids, pigments, hormones) in biological samples such as a leaf, fruit, food, blood, etc. Metabolomics refers either to plants, microorganisms, food or animal and human organisms. Different specific aspects of fingerprinting, metabolic profile and metabolite target analysis are presented. A critical discussion of methodologies used in metabolomics is presented. Finally, there are mentioned the advantages offered by metabolomics versus genomics and their applications, i.e. a tremendous number of measurements to be done in short time and with high resolution and sensitivity, to realize “maps” of plants and their derived products.

scholarly journals Organocatalysts for enantioselective synthesis of fine chemicals: definitions, trends and developments

2015 ◽  
Author(s):  
Matteo Guidotti ◽  
Chiara Palumbo
Keyword(s):  
Asymmetric Catalysis ◽  
Organic Molecules ◽  
Optically Active ◽  
Fine Chemicals ◽  
Organic Transformations ◽  
Small Organic Molecules ◽  
Non Covalent Interactions ◽  
High Yields ◽  
Covalent Interactions ◽  
Covalent Activation

Abstract Organocatalysis, that is the use of small organic molecules to catalyze organic transformations, has been included among the most successful concepts in asymmetric catalysis, and it has been used for the enantioselective construction of C–C, C–N, C–O, C–S, C–P and C–halide bonds. Since the seminal works in early 2000, the scientific community has been paying an ever-growing attention to the use of organocatalysts for the synthesis, with high yields and remarkable stereoselectivities, of optically active fine chemicals of interest for the pharmaceutical industry. A brief overview is here presented about the two main classes of organocatalysis which are respectively characterized by covalent and non-covalent activation of the substrate. More detailed information about non-covalent interactions for organocatalysis are given. Finally, some successful examples of heterogenisation of organocatalysts are also discussed, in the view of a potential industrial exploitation.

Phosphoryl- and Phosphonium-Bridged Viologens as Stable Two- and Three-Electron Acceptors for Organic Electrodes

2020 ◽  
Author(s):  
Colin R. Bridges ◽  
Andryj M. Borys ◽  
Vanessa Béland ◽  
Joshua R. Gaffen ◽  
Thomas Baumgartner
Keyword(s):  
Molecular Weight ◽  
Organic Molecules ◽  
Electrode Materials ◽  
High Energy ◽  
Electron Acceptors ◽  
Low Molecular Weight ◽  
Reduction Potentials ◽  
Organic Electrode ◽  
High Reduction ◽  
High Specific Energy

Low molecular weight organic molecules that can accept multiple electrons at high<br>reduction potentials are sought after as electrode materials for high-energy sustainable batteries. To date their synthesis has been difficult, and organic scaffolds for electron donors significantly outnumber electron acceptors. Herein, we report two highly electron deficient phosphaviologen derivatives from a phosphorus-bridged 4,4-bipyridine and characterize their electrochemical properties. Phosphaviologen sulfide (PVS) and P-methyl phosphaviologen (PVM) accept two and three electrons at high reduction potentials, respectively. PVM can reversibly accept 3 electrons between 3-3.6 V vs. Li/Li+ with an equivalent molecular weight of 102 g/(mol e-) (262 mAh/g), making it a promising scaffold for sustainable organic electrode materials having high specific energy densities.

scholarly journals Interactions between large molecules pose a puzzle for reference quantum mechanical methods

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yasmine S. Al-Hamdani ◽  
Péter R. Nagy ◽  
Andrea Zen ◽  
Dennis Barton ◽  
Mihály Kállay ◽  
...  
Keyword(s):  
Experimental Information ◽  
Quantum Mechanical ◽  
Interaction Energies ◽  
Small Organic Molecules ◽  
Large Molecules ◽  
Reference Information ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Semi Empirical ◽  
Covalent Interactions

AbstractQuantum-mechanical methods are used for understanding molecular interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic molecules. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where experimental information is scarce. However, agreement for systems beyond small molecules is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramolecules. Whilst there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol−1 remain. These findings thus indicate that more caution is required when aiming at reproducible non-covalent interactions between extended molecules.

scholarly journals Correlations between retention volume and molecular size parameters in gel permeation chromatography of small molecules

1975 ◽  
Vol 28 (1) ◽  
pp. 189 ◽  
Author(s):  
RA Shanks
Keyword(s):  
Molecular Weight ◽  
Small Molecules ◽  
Organic Molecules ◽  
Retention Volume ◽  
Molecular Size ◽  
Gel Permeation Chromatography ◽  
Molar Volumes ◽  
Small Organic Molecules ◽  
Molecular Dimension ◽  
Gel Permeation

Gel permeation columns of Bio Beads S-X8 have been used to provide separation of oligomers and other small organic molecules. Results show successful separations up to molecular weight c. 600. The retention times of compounds have been correlated with the largest molecular dimension of the molecules and also with molar volumes.

scholarly journals Recognition and Sensing of Chiral Organic Molecules by Chiral Porphyrinoids: A Review

Chemosensors ◽  
2021 ◽  
Vol 9 (8) ◽  
pp. 204
Author(s):  
Gabriele Travagliante ◽  
Massimiliano Gaeta ◽  
Roberto Purrello ◽  
Alessandro D’Urso
Keyword(s):  
Scientific Community ◽  
Chiral Recognition ◽  
Organic Molecules ◽  
Chiral Discrimination ◽  
Spectroscopic Techniques ◽  
Chiral Molecules ◽  
Relevant Research ◽  
Non Covalent Interactions ◽  
Organic Guests ◽  
Covalent Interactions

Porphyrinoids are extremely attractive for their electronic, optical, and coordination properties as well as for their versatile substitution at meso/β-positions. All these features allow porphyrinoids to behave as chiroptical hosts for chiral recognition by means of non-covalent interactions towards chiral guests. Over the years, chiral discrimination of chiral molecules such as amino acids, alcohols, amines, hydroxy-carboxylic acids, etc. has aroused the interest of the scientific community. Hence, this review aims to report on the progress to date by illustrating some relevant research regarding the chiral recognition of a multitude of chiral organic guests through several chiral mono- and bis-porphyrins via different spectroscopic techniques.

Phosphoryl- and Phosphonium-Bridged Viologens as Stable Two- and Three-Electron Acceptors for Organic Electrodes

2020 ◽  
Author(s):  
Colin R. Bridges ◽  
Andryj M. Borys ◽  
Vanessa Béland ◽  
Joshua R. Gaffen ◽  
Thomas Baumgartner
Keyword(s):  
Molecular Weight ◽  
Organic Molecules ◽  
Electrode Materials ◽  
High Energy ◽  
Electron Acceptors ◽  
Low Molecular Weight ◽  
Reduction Potentials ◽  
Organic Electrode ◽  
High Reduction ◽  
High Specific Energy

Low molecular weight organic molecules that can accept multiple electrons at high<br>reduction potentials are sought after as electrode materials for high-energy sustainable batteries. To date their synthesis has been difficult, and organic scaffolds for electron donors significantly outnumber electron acceptors. Herein, we report two highly electron deficient phosphaviologen derivatives from a phosphorus-bridged 4,4-bipyridine and characterize their electrochemical properties. Phosphaviologen sulfide (PVS) and P-methyl phosphaviologen (PVM) accept two and three electrons at high reduction potentials, respectively. PVM can reversibly accept 3 electrons between 3-3.6 V vs. Li/Li+ with an equivalent molecular weight of 102 g/(mol e-) (262 mAh/g), making it a promising scaffold for sustainable organic electrode materials having high specific energy densities.

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

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