scholarly journals Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study

2015 ◽  
Vol 17 (13) ◽  
pp. 8518-8529 ◽  
Author(s):  
Kenny Hanke ◽  
Matin Kaufmann ◽  
Gerhard Schwaab ◽  
Martina Havenith ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Building Blocks ◽  
Spectroscopic Methods ◽  
Ir Spectroscopic

This study uses complementary spectroscopic methods in combination with quantum chemical calculations to explore at a molecular level the ionic liquid [NC4111][NTf2] from single ions to the bulk.

scholarly journals What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks

2020 ◽  
Author(s):  
Stephanie Boer ◽  
Li-Juan Yu ◽  
Tobias Genet ◽  
Kaycee Low ◽  
Duncan Cullen ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Building Blocks ◽  
Cambridge Structural Database ◽  
Bond Angles ◽  
Framework Materials ◽  
Carboxylate Anions ◽  
Tetrahedral Bond ◽  
Structural Database ◽  
Apparent Similarity

<div><div><div><p>Despite their apparent similarity, framework materials based on tetraphenylmethane and tetraphenylsilane building blocks often have quite different structures and topologies. Herein, we describe a new silicon tetraamidinium compound and use it to prepare crystalline hydrogen bonded frameworks with carboxylate anions in water. The silicon-containing frameworks are compared with those prepared from the analogous carbon tetraamidinium: when biphenyldicarboxylate or tetrakis(4-carboxyphenyl)methane anions were used similar channel-containing networks are observed for both the silicon and carbon tetraamidinium. When terephthalate or bicarbonate anions were used, different products form. Insights into possible reasons for the different products are provided by a survey of the Cambridge Structural Database and quantum chemical calculations, both of which indicate that, contrary to expectations, tetraphenylsilane derivatives have less geometrical flexibility than tetraphenylmethane derivatives, i.e. they are less able to distort away from ideal tetrahedral bond angles.</p></div></div></div>

Hydrogen-Bonding and the Dissolution Mechanism of Uracil in an Acetate Ionic Liquid: New Insights from NMR Spectroscopy and Quantum Chemical Calculations

2013 ◽  
Vol 117 (15) ◽  
pp. 4109-4120 ◽  
Author(s):  
João M. M. Araújo ◽  
Ana B. Pereiro ◽  
José N. Canongia Lopes ◽  
Luís P. N. Rebelo ◽  
Isabel M. Marrucho
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dissolution Mechanism

scholarly journals SPECTROSCOPICALLY AND/OR STRUCTURALLY INTRIGUING PHTHALOCYANINES AND RELATED COMPOUNDS. PART 3. DIMERIC SYSTEMS, TETRAMERS, AND CONCLUSIONS

2019 ◽  
Vol 62 (11) ◽  
pp. 4-37
Author(s):  
Nagao Kobayashi
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Magnetic Circular Dichroism ◽  
Spectroscopic Methods ◽  
Paramagnetic Resonance ◽  
The Third ◽  
Electron Paramagnetic ◽  
Related Compounds

This work is the third part of the review, which presents the properties of a large group of phthalocyanines, which were synthesized and spectroscopically and theoretically studied in works performed under the guidance of the author for the period 2007-2017. Examples of the analysis of spectroscopic data in combination with quantum-chemical calculations of different level are given. As spectroscopic methods, we used the methods of electron absorption, natural and magnetic circular dichroism (CD and MCD) fluorescence, phosphorescence, and electron paramagnetic resonance with time resolution. Based on quantum-chemical calculations, the spectra of (4n + 2) p systems, as well as some 4np antiaromatic systems, were theoretically analyzed. Unlike the first and second parts of the review, this part deals with dimeric and tetrameric systems. <span style="opacity: 0;"> . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . </span> <span style="opacity: 0;"> . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . </span>

Synthesis and characterization of β,β’-dimethylated dithieno[3,2-b:2’,3’-d]pyrroles and their corresponding regioregular conducting electropolymers

2021 ◽  
Author(s):  
Peter Baeuerle ◽  
Sebastian Foertsch ◽  
Elena Mena-Osteritz
Keyword(s):  
Conducting Polymers ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Building Blocks ◽  
Synthesis And Characterization ◽  
Organic Electronic ◽  
Functional Dyes

β,β’-Dimethyl-substituted dithieno[3,2-b:2’,3’-d]pyrroles (Me-DTP) 2-7 represent novel electron-rich building blocks, which were converted to corresponding conducting polymers p(Me-DTP) and to functional dyes for organic electronic applications. Supported by quantum chemical calculations,...

scholarly journals Toward unidirectional switches: 2-(2-Hydroxyphenyl)pyridine and 2-(2-methoxyphenyl)pyridine derivatives as pH-triggered pivots

2012 ◽  
Vol 8 ◽  
pp. 977-985 ◽  
Author(s):  
Christina Tepper ◽  
Gebhard Haberhauer
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Uv Spectroscopy ◽  
Switching Process ◽  
Pyridine Derivative ◽  
Pyridine Derivatives

The pH-induced switching process of 2-(2-hydroxyphenyl)pyridine and 2-(2-methoxyphenyl)pyridine derivatives was investigated with the help of UV spectroscopy. Quantum chemical calculations at the B3LYP/6-31G* level of theory were performed to show that in the case of 2-(2-methoxyphenyl)-3-methylpyridine and 2-(2-hydroxyphenyl)-3-methylpyridine the rotation during the switching process proceeds unidirectionally at the molecular level. If a 2-(2-methoxyphenyl)pyridine derivative is fixed to a chiral cyclopeptidic scaffold, a unidirectional progress of the rotation is achieved macroscopically.

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