chlorinated methanes
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scholarly journals London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

2020 ◽  
Author(s):  
Patrick Melix ◽  
Thomas Heine
Keyword(s):  
Dipole Moments ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Interaction Mechanism ◽  
Ligand Field ◽  
Dispersion Interactions ◽  
Guest Molecules ◽  
Metal Organic ◽  
London Dispersion ◽  
Chlorinated Methanes

<div>In this work we investigate the adsorption of chlorinated methanes (CH<sub>x</sub>Cl<sub>4-x</sub>, x=0-4) in a representative layer-pillar Metal-Organic Framework (MOF), the flexible MOF Ni<sub>2</sub>(ndc)<sub>2</sub>(dabco) (ndc = 2,6-naphthalene-dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane), also known as DUT-8(Ni). The guest molecules show a systematic increase of polarizability with increasing number of chlorine atoms, while the dipole moment exceeds 2 Debye for x = 2 and 3. Our ligand field molecular mechanics (LFMM) simulations show that, counter-intuitively, the host-guest interactions are mainly characterized by London dispersion, despite the molecular dipole moments reaching magnitudes as large as water. This highlights the importance of London dispersion interactions in the description of host-guest interactions.<br></div>

scholarly journals London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

2020 ◽  
Author(s):  
Patrick Melix ◽  
Thomas Heine
Keyword(s):  
Dipole Moments ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Interaction Mechanism ◽  
Ligand Field ◽  
Dispersion Interactions ◽  
Guest Molecules ◽  
Metal Organic ◽  
London Dispersion ◽  
Chlorinated Methanes

<div>In this work we investigate the adsorption of chlorinated methanes (CH<sub>x</sub>Cl<sub>4-x</sub>, x=0-4) in a representative layer-pillar Metal-Organic Framework (MOF), the flexible MOF Ni<sub>2</sub>(ndc)<sub>2</sub>(dabco) (ndc = 2,6-naphthalene-dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane), also known as DUT-8(Ni). The guest molecules show a systematic increase of polarizability with increasing number of chlorine atoms, while the dipole moment exceeds 2 Debye for x = 2 and 3. Our ligand field molecular mechanics (LFMM) simulations show that, counter-intuitively, the host-guest interactions are mainly characterized by London dispersion, despite the molecular dipole moments reaching magnitudes as large as water. This highlights the importance of London dispersion interactions in the description of host-guest interactions.<br></div>

London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

2020 ◽  
Author(s):  
Patrick Melix ◽  
Thomas Heine
Keyword(s):  
Dipole Moments ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Interaction Mechanism ◽  
Ligand Field ◽  
Dispersion Interactions ◽  
Guest Molecules ◽  
Metal Organic ◽  
London Dispersion ◽  
Chlorinated Methanes

<div>In this work we investigate the adsorption of chlorinated methanes (CH<sub>x</sub>Cl<sub>4-x</sub>, x=0-4) in a representative layer-pillar Metal-Organic Framework (MOF), the flexible MOF Ni<sub>2</sub>(ndc)<sub>2</sub>(dabco) (ndc = 2,6-naphthalene-dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane), also known as DUT-8(Ni). The guest molecules show a systematic increase of polarizability with increasing number of chlorine atoms, while the dipole moment exceeds 2 Debye for x = 2 and 3. Our ligand field molecular mechanics (LFMM) simulations show that, counter-intuitively, the host-guest interactions are mainly characterized by London dispersion, despite the molecular dipole moments reaching magnitudes as large as water. This highlights the importance of London dispersion interactions in the description of host-guest interactions.<br></div>

scholarly journals Unravelling long-term source removal effects and chlorinated methanes natural attenuation processes by C and Cl stable isotopic patterns at a complex field site

2018 ◽  
Vol 645 ◽  
pp. 286-296 ◽  
Author(s):  
Diana Rodríguez-Fernández ◽  
Clara Torrentó ◽  
Jordi Palau ◽  
Massimo Marchesi ◽  
Albert Soler ◽  
...  
Keyword(s):  
Natural Attenuation ◽  
Complex Field ◽  
Field Site ◽  
Stable Isotopic ◽  
Chlorinated Methanes

scholarly journals Dual element (C Cl) isotope approach to distinguish abiotic reactions of chlorinated methanes by Fe(0) and by Fe(II) on iron minerals at neutral and alkaline pH

Chemosphere ◽  
2018 ◽  
Vol 206 ◽  
pp. 447-456 ◽  
Author(s):  
Diana Rodríguez-Fernández ◽  
Benjamin Heckel ◽  
Clara Torrentó ◽  
Armin Meyer ◽  
Martin Elsner ◽  
...  
Keyword(s):  
Alkaline Ph ◽  
Iron Minerals ◽  
Chlorinated Methanes

scholarly journals Role of ultrafast dissociation in the fragmentation of chlorinated methanes

2018 ◽  
Vol 148 (17) ◽  
pp. 174301 ◽  
Author(s):  
E. Kokkonen ◽  
K. Jänkälä ◽  
M. Patanen ◽  
W. Cao ◽  
M. Hrast ◽  
...  
Keyword(s):  
Chlorinated Methanes

scholarly journals Vitamin B12 effects on chlorinated methanes-degrading microcosms: Dual isotope and metabolically active microbial populations assessment

2018 ◽  
Vol 621 ◽  
pp. 1615-1625 ◽  
Author(s):  
Diana Rodríguez-Fernández ◽  
Clara Torrentó ◽  
Miriam Guivernau ◽  
Marc Viñas ◽  
Daniel Hunkeler ◽  
...  
Keyword(s):  
Vitamin B12 ◽  
Microbial Populations ◽  
Dual Isotope ◽  
Chlorinated Methanes

scholarly journals Genomic and Transcriptomic Analysis of Growth-Supporting Dehalogenation of Chlorinated Methanes in Methylobacterium

2017 ◽  
Vol 8 ◽  
Author(s):  
Pauline Chaignaud ◽  
Bruno Maucourt ◽  
Marion Weiman ◽  
Adriana Alberti ◽  
Steffen Kolb ◽  
...  
Keyword(s):  
Transcriptomic Analysis ◽  
Chlorinated Methanes
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