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Chemistry, Volume 3, Issue 2

2021 June - 15 articles

Cover Story: Are there any easy ways of predicting how molecules will aggregate in the solid state? To address this question, four methods were ranked for their ability to forecast which hydrogen bonds are most likely to appear in an organic crystalline solid. Protocols based on molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBEs), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to crystal structures of pyrazole-based molecules. HBE correctly predicted all observed primary hydrogen bonds, followed by HBP (87.5%), and HBC = MEPs (62.5%). These models, which only need a 2-D chemical structure as input, offer a starting point for crystal-structure prediction and constitute a valuable risk assessment of potential challenges in the manufacture of organic chemicals. View this paper.
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Articles (15)

  • Feature Paper
  • Article
  • Open Access
13 Citations
6,134 Views
15 Pages

Preparation and Antimicrobial Properties of Alginate and Serum Albumin/Glutaraldehyde Hydrogels Impregnated with Silver(I) Ions

  • Louise Gallagher,
  • Alanna Smith,
  • Kevin Kavanagh,
  • Michael Devereux and ,
  • John Colleran,
  • Carmel Breslin,
  • Karl G. Richards,
  • Malachy McCann and
  • A. Denise Rooney
  • + 4 authors+ 0 author

14 June 2021

Calcium alginate (CaALG) hydrogel beads and two sets of composite beads, formed from a combination of calcium alginate/propylene glycol alginate/human serum albumin (CaALG/PGA/HSA) and from calcium alginate with the quaternary ammonium salt, (3-(trim...

(This article belongs to the Special Issue Recent Advances in Antimicrobial Materials)
  • Article
  • Open Access
8 Citations
4,832 Views
14 Pages

27 May 2021

Ultrasound technique was used to produce native and acetylated cassava starch particles containing potassium sorbate (KS). In order to obtain an active packaging, films with addition of native starch particles containing KS (NKSPF) or added with acet...

(This article belongs to the Section Chemistry of Materials)
  • Article
  • Open Access
1 Citations
4,131 Views
11 Pages

Two Types of PPARγ Ligands Identified in the Extract of Artemisia campestris

  • Tokio Hasegawa,
  • Mayo Osaka,
  • Yusaku Miyamae,
  • Katsutoshi Nishino and ,
  • Hiroko Isoda,
  • Kiyokazu Kawada,
  • Mohamed Neffati,
  • Kazuhiro Irie and
  • Masaya Nagao
  • + 4 authors+ 0 author

23 May 2021

The 70% ethanol extract of Artemisia campestris was screened to find PPARγ ligands using the PPARγ ligand-responsive chimera luciferase reporter system. Capillartemisin B was identified as a PPARγ ligand that stimulated lipid accumulation in 3T3-L1 c...

(This article belongs to the Section Chemistry of Natural Products and Biomolecules)
  • Review
  • Open Access
78 Citations
36,971 Views
17 Pages

20 May 2021

This works aims to provide an understanding on basic chemical kinetics pertaining to three-way catalytic (TWC) converters from an educational perspective, aimed at those novel readers in this field. Rate of reactions and its factors are explained, sh...

(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
  • Article
  • Open Access
12 Citations
5,382 Views
18 Pages

Assessment of Computational Tools for Predicting Supramolecular Synthons

  • Bhupinder Sandhu,
  • Ann McLean,
  • Abhijeet S. Sinha,
  • John Desper and
  • Christer B. Aakerӧy

3 May 2021

The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and in...

(This article belongs to the Special Issue Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter)
  • Article
  • Open Access
8 Citations
6,029 Views
14 Pages

30 April 2021

Erdmann’s anion [1,6-diammino tetranitrocobaltate(III)] is useful in the isolation and crystallization of recently confiscated street drugs needing to be identified and catalogued. The protonated form of such drugs forms excellent crystals with that...

(This article belongs to the Special Issue Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter)
  • Feature Paper
  • Article
  • Open Access
7 Citations
6,825 Views
13 Pages

Solid Phase Nitrosylation of Enantiomeric Cobalt(II) Complexes

  • Mads Sondrup Møller,
  • Morten Czochara Liljedahl,
  • Vickie McKee and
  • Christine J. McKenzie

28 April 2021

Accompanied by a change in color from red to black, the enantiomorphic phases of the cobalt complexes of a chiral salen ligand (L2−, Co(L)·CS2, and Co(L) (L = LS,S or LR,R)) chemisorb NO (g) at atmospheric pressure and rt over hours for the CS2 solva...

(This article belongs to the Special Issue Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter)
  • Feature Paper
  • Article
  • Open Access
5 Citations
4,874 Views
7 Pages

Absolute Configuration of In Situ Crystallized (+)-γ-Decalactone

  • Michael Patzer,
  • Nils Nöthling,
  • Richard Goddard and
  • Christian W. Lehmann

21 April 2021

Knowledge about the absolute configuration of small bioactive organic molecules is essential in pharmaceutical research because enantiomers can exhibit considerably different effects on living organisms. X-ray crystallography enables chemists to dete...

(This article belongs to the Special Issue Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter)
  • Perspective
  • Open Access
15 Citations
4,854 Views
28 Pages

Carbohydrate-Based Azacrown Ethers in Asymmetric Syntheses

  • István Orbán,
  • Péter Bakó and
  • Zsolt Rapi

15 April 2021

Carbohydrate-based crown ethers represent a special group of chiral phase transfer catalysts. Several derivatives of these macrocycles have been synthesized in our research group. Among these compounds, monoaza-15-crown-5 lariat ethers proved to be e...

(This article belongs to the Special Issue Organic Chemistry Research in Hungary)
  • Feature Paper
  • Article
  • Open Access
26 Citations
7,735 Views
18 Pages

14 April 2021

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here,...

(This article belongs to the Special Issue A Special Issue in Honor of Professor Josef Michl)
  • Article
  • Open Access
29 Citations
6,557 Views
7 Pages

The Impact of Structural Defects on Iodine Adsorption in UiO-66

  • John Maddock,
  • Xinchen Kang,
  • Lifei Liu,
  • Buxing Han and ,
  • Sihai Yang and
  • Martin Schröder
  • + 1 author+ 0 author

12 April 2021

Radioactive I2 (iodine) produced as a by-product of nuclear fission poses a risk to public health if released into the environment, and it is thus vital to develop materials that can capture I2 vapour. Materials designed for the capture and storage o...

(This article belongs to the Special Issue Coordination Polymers and Metal-Organic Frameworks: Structures and Applications—A Themed Issue in Honor of Professor Christoph Janiak on the Occasion of His 60th Birthday)
  • Article
  • Open Access
10 Citations
8,518 Views
14 Pages

11 April 2021

Quinoline-3-carboxamides are an essential class of drug-like small molecules that are known to inhibit the phosphatidylinositol 3-kinase-related kinases (PIKK) family kinases. The quinoline nitrogen is shown to bind to the hinge region of the kinases...

(This article belongs to the Section Medicinal Chemistry)
  • Feature Paper
  • Review
  • Open Access
6 Citations
18,193 Views
55 Pages

7 April 2021

For an N-protic acid–base system, the set of nonlinear equations (i.e., mass action and balance laws) provides a simple analytical solution/formula for any integer N ≥ 1. The approach is applicable for the general case of zwitterionic acids HNA+Z (e....

(This article belongs to the Section Theoretical and Computational Chemistry)
  • Article
  • Open Access
8 Citations
4,080 Views
10 Pages

29 March 2021

Small functional siloxane units have gained great interest as molecular model systems for mimicking more complex silicate structures both in nature and in materials chemistry. The crystal structure of chloropentaphenyldisiloxane, which was synthesize...

(This article belongs to the Special Issue Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter)
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Chemistry - ISSN 2624-8549