The effect of co-adsorbed solvent molecules on H2 binding to metal alkoxides

2019 ◽  
Vol 21 (18) ◽  
pp. 9218-9224
Author(s):  
Yamil J. Colón ◽  
Randall Q. Snurr
Keyword(s):  
Binding Energies ◽  
Quantum Mechanical ◽  
Metal Alkoxides ◽  
Quantum Mechanical Calculations ◽  
Hydrogen Binding ◽  
Solvent Molecules

Quantum mechanical calculations provide insights into interactions between solvent molecules and metal alkoxides and resulting hydrogen binding energies.

Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations

2019 ◽  
Vol 21 (19) ◽  
pp. 10095-10104 ◽  
Author(s):  
Atiya Banerjee ◽  
Jindal K. Shah
Keyword(s):  
Ionic Liquid ◽  
Cytochrome P450 ◽  
Ionic Liquids ◽  
Binding Energies ◽  
Side Chain ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Alkyl Side Chain ◽  
Catalytic Center ◽  
Insight Into

The first step in the biodegradation of imidazolium-based ionic liquids involves the insertion of the –OH group into the alkyl side chain, and it is believed to be triggered by cytochrome P450. In this work, we investigate the effect of conformations on binding energies of ionic liquid cations to the catalytic center of P450.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
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