[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 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.

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.

Structure and dynamics of poly(ethylene-co-1,5-hexadiene) as studied by solid state 13C NMR and quantum chemical calculations

2009 ◽  
Vol 921 (1-3) ◽  
pp. 208-214 ◽  
Author(s):  
Hiromichi Kurosu ◽  
Yuuri Yamamoto ◽  
Aki Fujikawa ◽  
Emika Kawabata ◽  
Masato Sone ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
13C Nmr ◽  
Quantum Chemical ◽  
Structure And Dynamics ◽  
Poly Ethylene ◽  
Solid State 13C Nmr

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

Possible Formation of H-type Aggregates in H2TPyP/PMMA Guest Host Films

2009 ◽  
Vol 1212 ◽  
Author(s):  
Wesley da Silva Mota ◽  
Wanessa Canedo Melo ◽  
Luiz Antônio de Oliveira Nunes ◽  
Antônio Eduardo da Hora Machado ◽  
Alzir Azevedo Batista ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Free Base ◽  
State Structure ◽  
Solid State Structure ◽  
Casting Technique ◽  
Excitation Techniques

AbstractIn this work we have employed UV-Vis absorbance and excitation techniques in addition to quantum chemical calculations to investigate the probable formation of H-type aggregates of zero charged aryl substituted porphyrin in a guest- host solid state structure. The films were factored via casting technique mixing free-base tetrapyridyl porphyrins (H2TPyP) and polymethilmethacrilate polymer (PMMA) chlorophorm solutions. A pathway for the possible formation of H-type aggregate is suggested.

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