Complex Vibrational Analysis of an Antiferroelectric Liquid Crystal Based on Solid-State Oriented Quantum Chemical Calculations and Experimental Molecular Spectroscopy

2012 ◽  
Vol 116 (30) ◽  
pp. 7809-7821 ◽  
Author(s):  
Kacper Drużbicki ◽  
Edward Mikuli ◽  
Antoni Kocot ◽  
Mirosława Danuta Ossowska-Chruściel ◽  
Janusz Chruściel ◽  
...  
Keyword(s):  
Liquid Crystal ◽  
Solid State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Spectroscopy ◽  
Vibrational Analysis

scholarly journals Solid-state linear polarized IR-spectroscopy of croconic and rhodizonic acids

2008 ◽  
Vol 6 (3) ◽  
pp. 393-399 ◽  
Author(s):  
Tsonko Kolev ◽  
Bojidarka Koleva ◽  
Michael Spiteller
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Vibrational Analysis ◽  
Basis Set ◽  
Experimental Ir ◽  
Vibrational Assignments ◽  
Neutral Compounds ◽  
Polarized Ir Spectroscopy

AbstractThe applications of linear-polarized IR-spectroscopy to oriented colloid suspensions in a nematic host are demonstrated with croconic and rhodizonic acids. The experimental IR vibrational assignments of the solid-state of both neutral compounds are presented. Assignments are supported by theoretical quantum chemical calculations and vibrational analysis at the DFT level of theoretical approximation with the 6-311++G** basis set.

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

[Be(ND3)4]Cl2: Synthesis, Characterisation and Space-Group Determination Guided by Solid-State Quantum Chemical Calculations

2013 ◽  
Vol 2013 (24) ◽  
pp. 4184-4190 ◽  
Author(s):  
Florian Kraus ◽  
Sebastian A. Baer ◽  
Markus Hoelzel ◽  
Antti J. Karttunen
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Space Group

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

2019 ◽  
Vol 21 (36) ◽  
pp. 19879-19889
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González ◽  
Fco. Javier Zúñiga ◽  
Dolores Santa María ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Absolute Configuration ◽  
Quantum Chemical ◽  
Supramolecular Structure ◽  
Supramolecular Assembly ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute

4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.

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