Fachgruppe Chemie
Neueste Zugänge
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Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octamethylenetetrathiafulvalenium triiodide (OMTTF)I3
(2018-10-09)The reaction between 4,5,6,7-tetrahydro-2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole (common name: 4,4′,5,5′,6,6′,7,7′-octahydrodibenzotetrathiafulvalene, OMTTF) and an excess of iodine in tetrahydrofuran ... -
A new example of intramolecular C—H⋅⋅⋅Ni anagostic interactions: synthesis, crystal structure and Hirshfeld analysis of cis-bis[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ2N1,S]nickel(II) dimethylformamide monosolvate
(2017-05-19)The reaction of Ni<sup>II</sup> acetate tetrahydrate with 4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide in a 2:1 molar ratio and recrystallization from dimethylformamide yielded the title ... -
Crystal structure of N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
(2017-01-31)There are two crystallographically independent molecules in the asymmetric unit of the title compound, C<sub>13</sub>H<sub>17</sub>N<sub>3</sub>S, one of them being disordered over the methyl group [site-occupancy ratio = ... -
A second crystalline modification of 2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-ylidene}-hydrazinecarbothioamide
(2023-11-30)A second crystalline modification of the title compound, C<sub>12</sub>H<sub>19</sub>N<sub>3</sub>S [common name: <em>cis</em>-jasmone thiosemicarbazone] was crystallized from tetrahydrofurane at room temperature. There ... -
(3E)-1,1,1-Trichloro-4-methoxy-4-phenylbut-3-en-2-one
(2025-12-09)The title compound, C<sub>11</sub>H<sub>9</sub>Cl<sub>3</sub>O<sub>2</sub>, (common name: <em>β</em>-aryl-<em>β</em>-methoxyvinyl trichloromethylketone) was crystallized from a chloroform solution at room temperature. The ... -
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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