scholarly journals Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

2017 ◽  
Vol 147 (16) ◽  
pp. 161705 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Hydrogen Bonds ◽  
Force Field ◽  
Metal Organic Frameworks ◽  
Field Validation ◽  
Universal Force Field ◽  
Metal Organic ◽  
Force Field Validation

scholarly journals Extension of the Universal Force Field for Metal–Organic Frameworks

2016 ◽  
Vol 12 (10) ◽  
pp. 5215-5225 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

scholarly journals Extension of the Universal Force Field to Metal–Organic Frameworks

2014 ◽  
Vol 10 (2) ◽  
pp. 880-891 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Nina Vankova ◽  
Ismot Farjana Akter ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

scholarly journals catena-Poly[[[bis(acetonitrile-κN)(4,4′-dimethoxy-2,2′-bipyridine-κ2 N,N′)copper(II)]-μ-trifluoromethanesulfonato-κ2 O:O′] trifluoromethanesulfonate]

IUCrData ◽  
2020 ◽  
Vol 5 (10) ◽  
Author(s):  
Rafael A. Adrian ◽  
Diego R. Hernandez ◽  
Hadi D. Arman
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Metal Organic Frameworks ◽  
Starting Material ◽  
Compound A ◽  
Distorted Octahedral ◽  
Weak Hydrogen Bonds ◽  
Polymeric Chains ◽  
Metal Organic ◽  
Bipyridine Ligand

The central copper(II) atom of the title salt, {[Cu(CF3SO3)(CH3CN)2(C12H12N2O2)](CF3SO3)} n or [[Cu(CH3CN)2(diOMe-bpy)(CF3SO3)](CF3SO3)] n where diOMe-bpy is 4,4′-dimethoxy-2,2′-bipyridine, C12H12N2O2, is sixfold coordinated by the N atoms of the chelating bipyridine ligand, the N atoms of two acetonitrile molecules, and two trifluoromethanesulfonate O atoms in a tetragonally distorted octahedral shape. The formation of polymeric chains [Cu(CH3CN)2(diOMe-bpy)(CF3SO3)]+ n leaves voids for the non-coordinating trifluoromethanesulfonate anions that interact with the complex through weak hydrogen bonds. The presence of weakly coordinating ligands like acetonitrile and trifluoromethanesulfonate makes the title compound a convenient starting material for the synthesis of novel metal–organic frameworks.

A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

2018 ◽  
Vol 20 (24) ◽  
pp. 16770-16776 ◽  
Author(s):  
Siwar Chibani ◽  
Michael Badawi ◽  
Thierry Loiseau ◽  
Christophe Volkringer ◽  
Laurent Cantrel ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Hydrated Form ◽  
Metal Organic ◽  
First Time ◽  
Potential Use ◽  
Multiple Hydrogen Bonds

The potential use of zeolite and MOF materials for the capture of RuO4 has been investigated for the first time. A hydrated form of HKUST-1 could be a promising sorbent due to its ability to form multiple hydrogen bonds.

Syntheses and structures of two novel fluorescent metal–organic frameworks generated from a tridentate donor–acceptor motif ligand

2020 ◽  
Vol 76 (6) ◽  
pp. 605-615
Author(s):  
Yong-Jin Zhao ◽  
Jian-Ping Ma ◽  
Jianzhong Fan ◽  
Yan Geng ◽  
Yu-Bin Dong
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Weak Interactions ◽  
Metal Organic Frameworks ◽  
3D Structure ◽  
Organic Ligand ◽  
Bidentate Ligand ◽  
Donor Acceptor ◽  
Metal Organic ◽  
3D Networks

The tridentate organic ligand 4,4′,4′′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoic acid (H3L) has been synthesized (as the methanol 1.25-solvate, C48H39NO6·1.25CH3OH). As a donor–acceptor motif molecule, H3L possess strong intramolecular charge transfer (ICT) fluorescence. Through hydrogen bonds, H3L molecules construct a two-dimensional (2D) network, which pack together into three-dimensional (3D) networks with an ABC stacking pattern in the crystalline state. Based on H3L and M(NO3)2 salts (M = Cd and Zn) under solvothermal conditions, two metal–organic frameworks (MOFs), namely, catena-poly[[triaquacadmium(II)]-μ-10-(4-carboxyphenyl)-4,4′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6-diyl)dibenzoato], [Cd(C48H37NO6)(H2O)3] n , I, and poly[[μ3-4,4′,4′′-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoato](μ3-hydroxido)zinc(II)], [Zn2(C48H36NO6)(OH)] n , II, were synthesized. Single-crystal analysis revealed that both MOFs adopt a 3D structure. In I, partly deprotonated HL 2− behaves as a bidentate ligand to link a CdII ion to form a one-dimensional chain. In the solid state of I, the existence of weak interactions, such as O—H...O hydrogen bonds and π–π interactions, plays an essential role in aligning 2D nets and 3D networks with AB packing patterns for I. The deprotonated ligand L 3− in II is utilized as a tridentate building block to bind ZnII ions to construct 3D networks, where unusual Zn4O14 clusters act as connection nodes. As a donor–acceptor molecule, H3L exhibits fluorescence with a photoluminescence quantum yield (PLQY) of 70% in the solid state. In comparison, the PL of both MOFs is red-shifted with even higher PLQYs of 79 and 85% for I and II, respectively.

Sign in / Sign up

Export Citation Format

Share Document