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Chemistry, Volume 3, Issue 2

June 2021 - 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
4,851 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,
  • John Colleran,
  • Carmel Breslin,
  • Karl G. Richards,
  • Malachy McCann and
  • A. Denise Rooney

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...

  • Article
  • Open Access
5 Citations
4,052 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...

  • Article
  • Open Access
1 Citations
3,681 Views
11 Pages

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

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

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...

  • Review
  • Open Access
67 Citations
30,437 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...

  • Article
  • Open Access
10 Citations
4,546 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...

  • Article
  • Open Access
7 Citations
4,527 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...

  • Feature Paper
  • Article
  • Open Access
7 Citations
6,277 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...

  • Feature Paper
  • Article
  • Open Access
5 Citations
4,157 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...

  • Perspective
  • Open Access
12 Citations
3,999 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...

  • Feature Paper
  • Article
  • Open Access
24 Citations
6,104 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,...

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Chemistry - ISSN 2624-8549