The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations

2007 ◽  
Vol 72 (2) ◽  
pp. 269-277 ◽  
Author(s):  
Ivan Černušák ◽  
Martina Čukovičová ◽  
Alexandra A. Asiama ◽  
Susan K. Gregurick ◽  
Paul A. Hoover ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Borides ◽  
The Absolute ◽  
High Level

The validity of the recently enunciated average-entropy equation, using symmetry-corrected absolute entropies, was tested against the values obtained from the literature and from accurate quantum chemical calculations. We analyze this validity for the series of yet unexplored alkali metal borides MeB (Me = Li, Na, K, Rb, Cs).

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.

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

2019 ◽  
Vol 21 (7) ◽  
pp. 3615-3625 ◽  
Author(s):  
Alberto Gambi ◽  
Andrea Pietropolli Charmet ◽  
Paolo Stoppa ◽  
Nicola Tasinato ◽  
Giorgia Ceselin ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Approach ◽  
Equilibrium Structure ◽  
Equilibrium Geometry ◽  
High Level

The equilibrium structure for 1-chloro-1-fluoroethene is obtained by high-level quantum chemical calculations and the semi-experimental approach.

Unexpected Structural Diversity in Alkali Metal Azide-Crown Ether Complexes: Syntheses, X-ray Structures, and Quantum-Chemical Calculations

2006 ◽  
Vol 12 (9) ◽  
pp. 2620-2629 ◽  
Author(s):  
Michael D. Brown ◽  
John M. Dyke ◽  
Francesco Ferrante ◽  
William Levason ◽  
J. Steven Ogden ◽  
...  
Keyword(s):  
Crown Ether ◽  
Alkali Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structural Diversity ◽  
X Ray ◽  
Metal Azide ◽  
Crown Ether Complexes

scholarly journals Geometrical and energetic characteristics of Se…Se interactions in crystal structures of organoselenium molecules

CrystEngComm ◽  
2021 ◽  
Author(s):  
Ivana S Veljković ◽  
Danijela S. Kretić ◽  
Dušan Ž Veljković
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Cambridge Structural Database ◽  
Structural Database ◽  
High Level

Non-covalent selenium-selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se…Se contacts in crystal structures were analyzed...

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