Fachgruppe Chemie
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N-Methyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]-cyclopent-2-en-1-ylidene}hydrazinecarbothioamide
(2024-01-09)The equimolar and hydrochloric acid-catalysed reaction between <em>cis</em>-jasmone and 4-methylthiosemicarbazide in ethanolic solution yields the title compound, C<sub>13</sub>H<sub>21</sub>N<sub>3</sub>S (common name: ... -
Synthesis, crystal structure and Hirshfeld analysis of the bis{(E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethylidene]-N-ethylhydrazine-1-carbothioamide-κS}-dichloridomercury(II) complex
(2026-05-15)The title compound, [HgCl<sub>2</sub>(C<sub>12</sub>H<sub>15</sub>N<sub>3</sub>O<sub>2</sub>S)2], was synthesized by the reaction of (<em>E</em>)-2-[1-(benzo[<em>d</em>][1,3]dioxol-5-yl)ethylidene]-<em>N</em>-ethylhydraz ... -
Synthesis, crystal structure and Hirshfeld analysis of N-ethyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}hydrazinecarbothioamide
(2024-04-09)The title compound (C<sub>14</sub>H<sub>23</sub>N<sub>3</sub>S, common name: <em>cis</em>-jasmone 4-ethylthiosemicarbazone) was synthesized by the equimolar reaction of <em>cis</em>-jasmone and 4-ethylthiosemicarbazide in ... -
Metal-like behavior of a 2D molecular catalyst enables redox-decoupled electrocatalysis
(2025-05-20)Molecular catalysts facilitate electrochemical conversion by changing their oxidation states to transfer electrons. However, this redox-mediated mechanism features stepwise electron transfer and substrate activation in ... -
Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts
(2023-11-16)While so far it has been possible to calculate vibrational spectra of mixtures at a particular composition, we present here a novel cluster approach for a fast and robust calculation of mole fraction dependent infrared and ... -
A Quantum Cluster Equilibrium Theory for Multi-Component Liquids
(2024-02-19)In this work, we present a new theory to treat multi-component liquids based on quantum-chemically calculated clusters. The starting point is the binary quantum cluster equilibrium theory that is able to treat binary ... -
Acid-Catalyzed Rearrangements of 3-Aryloxirane-2-Carboxamides: Novel DFT Mechanistic Insights
(2020-07-01)Efficient synthesis of 3-arylquinolin-2(1H)-ones and N-(2-carboxyaryl)-oxalamides from protic acid-catalyzed rearrangements of 3-aryloxirane-2-carboxamides was achieved recently but not well understood. In contrast to the ... -
Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation
(2020-06-08)Regeneration of the hoof keratin from ionic liquids was never successful in the past because the ionic liquids were not strong enough. However, this biomaterial starts to play a central role for the preparation of biofilms ... -
Activity coefficients of binary methanol alcohol mixtures from cluster weighting
(2020-07-23)The hydrogen bond network of different small alcohols is investigated via cluster analysis. Methanol/alcohol mixtures are studied with increasing chain length and branching of the molecule. Those changes can play an important ... -
Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water
(2018-08)With the aid of ab initio molecular dynamics simulations, we investigate an ionic liquid (IL) mixture composed of three components 1-butyl-3-methylimidazolium [C<sub>4</sub>C<sub>1</sub>Im]<sup>+</sup>, ...
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