Modular, Homochiral, Porous Coordination Polymers: Rational Design, Enantioselective Guest Exchange Sorption and Ab Initio Calculations of Host-Guest Interactions

2010 ◽  
Vol 16 (34) ◽  
pp. 10348-10356 ◽  
Author(s):  
Danil N. Dybtsev ◽  
Maxim P. Yutkin ◽  
Denis G. Samsonenko ◽  
Vladimir P. Fedin ◽  
Alexey L. Nuzhdin ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Rational Design ◽  
Porous Coordination Polymers

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

Rational Design of Porous Coordination Polymers Based on Bis(phosphine)MCl2 Complexes That Exhibit High-Temperature H2 Sorption and Chemical Reactivity

2013 ◽  
Vol 135 (43) ◽  
pp. 16038-16041 ◽  
Author(s):  
Alisha M. Bohnsack ◽  
Ilich A. Ibarra ◽  
Vladimir I. Bakhmutov ◽  
Vincent M. Lynch ◽  
Simon M. Humphrey
Keyword(s):  
High Temperature ◽  
Coordination Polymers ◽  
Rational Design ◽  
Chemical Reactivity ◽  
Porous Coordination Polymers

Rational design of electrolyte components by ab initio calculations

2006 ◽  
Vol 153 (2) ◽  
pp. 336-344 ◽  
Author(s):  
Patrik Johansson ◽  
Per Jacobsson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rational Design

Porous coordination polymers constructed from anisotropic metal–carboxylate–pyridyl clusters

2012 ◽  
Vol 85 (2) ◽  
pp. 405-416 ◽  
Author(s):  
Yue-Biao Zhang ◽  
Jie-Peng Zhang
Keyword(s):  
Coordination Polymers ◽  
Self Assembly ◽  
Rational Design ◽  
Building Blocks ◽  
Metal Carboxylate ◽  
Porous Coordination Polymers ◽  
Isotropic Metal ◽  
And Control ◽  
Anisotropic Metal

While isotropic metal–carboxylate clusters as secondary building blocks have enabled the rational design of porous coordination polymers (PCPs) with predictable topologies, augmented metal–carboxylate–pyridyl clusters can be used as anisotropic secondary building blocks to facilitate the construction of higher-connectivity frameworks and control over structural directionality in self-assembly.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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