Safe P4 reagent in a reusable porous coordination network

2016 ◽  
Vol 45 (15) ◽  
pp. 6357-6360 ◽  
Author(s):  
Wanuk Choi ◽  
Hiroyoshi Ohtsu ◽  
Yoshitaka Matsushita ◽  
Masaki Kawano
Keyword(s):  
Gas Phase ◽  
Weak Interactions ◽  
Red Phosphorus ◽  
Coordination Network

P4 generated from red phosphorus via the gas phase was trapped into an interactive pore of a porous coordination network, showing weak interactions which stabilize the reactive P4 in a pore.

scholarly journals Gas Phase Single Crystal Growth of Coordination Networks

2014 ◽  
Vol 70 (a1) ◽  
pp. C1009-C1009
Author(s):  
Tatsuhiro Kojima ◽  
Wanuk Choi ◽  
Masaki Kawano
Keyword(s):  
Crystal Growth ◽  
Single Crystal ◽  
Gas Phase ◽  
Single Crystal Growth ◽  
Powder Materials ◽  
Phase Reaction ◽  
Coordination Networks ◽  
Reduced Pressure ◽  
Coordination Network ◽  
Saddle Type

Organic ligands and metal ions can produce several kinds of networks depending on experimental conditions, such as solvent, temperature, reaction speed, and so on.1, 2 While many MOF chemists have used solution phase reaction, recently some unique networking methods have been investigated, e.g. mechanochemical solid state reactions. Here we report a new method for single crystal growth of porous coordination networks via gas phase. In our previous work, we found that heating of interpenetrated network [(ZnI2)3(TPT)2]n (solvent) forms a crystalline powder, [(ZnI2)3(TPT)2]n (1, TPT = 2,4,6-tris(4-pyridyl)triazine).3 We determined a porous saddle-type structure of 1 by ab initio PXRD analysis. Interestingly, we could not prepare 1 by grinding and heating the starting powder materials of ZnI2 and TPT. Therefore, we attempted to prepare coordination networks via gas phase. On heating of ZnI2 and TPT together under reduced pressure in a glass ample at high temperature, single crystal growth of 1 was observed. The single crystal X-ray structure analysis revealed that 1 has the same structure as microcrystalline powder of 1. In gas phase, because there is no solvation effect, network topology is purely based on ligand interactivity and geometry of metal coordination. Therefore, saddle-type network is one of the possible patterns on the basis of geometry of only TPT and ZnI2 without guest molecules. To the best of our knowledge, this is the first example of single crystal growth of porous coordination network via gas phase. In summary, we successfully demonstrated the first gas phase single crystal growth of porous coordination network formation. In this presentation, we will discuss network design by gas phase reaction based on ligand interactivity focusing on weak intermolecular interaction.

scholarly journals Water-biomolecule clusters studied by photoemission spectroscopy and multilevel atomistic simulations: hydration or solvation?

2021 ◽  
Author(s):  
Giuseppe Mattioli ◽  
Lorenzo Avaldi ◽  
Paola Bolognesi ◽  
John Bozek ◽  
Mattea Carmen Castrovilli ◽  
...  
Keyword(s):  
Gas Phase ◽  
Weak Interactions ◽  
Supramolecular Assembly ◽  
Atomistic Simulations ◽  
Photoemission Spectroscopy ◽  
Core Electron ◽  
Electron Photoemission ◽  
Mixed Water

The properties of mixed water-uracil nanoaggregates have been probed by core electron-photoemission measurements to investigate supramolecular assembly in the gas phase driven by weak interactions. The interpretation of the measurements...

scholarly journals Study of Intermolecular Interactions between 2-Chloroaniline Isomeric Butanol Complexes in Gas Phase by Using DFT, NBO, QTAIM and RDG Analysis

2019 ◽  
Vol 31 (3) ◽  
pp. 538-544
Author(s):  
M.Chandra Sekhar ◽  
Dereje Wakgari ◽  
Dunkana Negussa Kenie ◽  
K. Chandrasekhar Reddy
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Weak Interactions ◽  
Intermolecular Hydrogen Bond ◽  
Molecular Complexes ◽  
Reduced Gradient Method ◽  
Hydrogen Bond Interactions ◽  
Reduced Gradient ◽  
Non Covalent Interactions ◽  
Bond Characteristics

Density functional theoretical (DFT) studies on intermolecular hydrogen bond interactions between self and cross-associated molecular complexes of 2-chloroaniline and isomeric butanols (e.g., 2-methyl-2-propanol, 2-methyl-1-propanol, 2-butanol and1-butanol) have been analyzed in gas phase. Thirteen 2-chloroaniline isomeric butanol complexes are analyzed at B3LYP/6-311++G(d,p) level regarding their geometries, bond characteristics and interaction energies. The second-order perturbation stabilization energy has been calculated by natural bond orbitals analysis. Barder's quantum theory of atoms in molecules are employed to elucidate electron density (ρ) as well as its Laplacian (∇2ρ) of the complexes. Further to evaluate the strong and weak interactions between the selected molecular complexes non-covalent interactions plots we used the reduced gradient method.

Theoretical Approaches to the Reaction Dynamics of Clusters

1996 ◽  
Author(s):  
Angels Conzález-Lafont ◽  
Donald G. Truhlar
Keyword(s):  
Gas Phase ◽  
Weak Interactions ◽  
Theoretical Treatment ◽  
Weakly Bound ◽  
Theoretical Approaches ◽  
Kinetics And Dynamics ◽  
Quantitative Results ◽  
Solvent Molecules ◽  
Insight Into ◽  
Limited Scope

The theoretical treatment of cluster kinetics borrows most of its concepts and techniques from studies of smaller and larger systems. Some of the methods used for such smaller and larger systems are more useful than others for application to cluster kinetics and dynamics, however. This chapter is a review of specific approaches that have found fruitful use in theoretical and computational studies of cluster dynamics to date. The review includes some discussion of methodology; it also discusses examples of what has been learned from the various approaches, and it compares theory to experiment. A special emphasis is on microsolvated reactions—that is, reactions where one or a few solvent molecules are clustered onto gas-phase reactants and hence typically onto the transition state as well. Both analytic theory and computer simulations are included, and we note that the latter play an especially important role in understanding cluster reactions. Simulations not only provide quantitative results, but they provide insight into the dominant causes of observed behavior, and they can provide likelihood estimates for assessing qualitatively distinct mechanisms that can be used to explain the same experimental data. Simulations can also lead to a greater understanding of dynamical processes occurring in clusters by calculating details which cannot be observed experimentally. One interesting challenge that reactions in van der Waals and hydrogenbonded clusters offer is the possibility of studying specifically how weak interactions or microsolvation bonds affect a chemical reaction or dissociation process. In that sense, theoretical studies of weakly bound clusters have proved to be useful in learning about the "crossover" in behavior from that of an isolated nonsolvated molecule in the gas phase to that for a molecule in a liquid or solid solvent. It is very common to begin reviews with a disclaimer as to completeness. Such a disclaimer is, we hope, not required for this chapter because it is not a comprehensive review but a limited-scope discussion of selected work that illustrates some issues that we perceive to be especially important. The chapter is divided into three parts. Section 1.2 discusses collisional and statistical theories for cluster reactions.

Some interesting features of the rich chemistry around electron-deficient systems

2020 ◽  
Vol 92 (5) ◽  
pp. 773-787 ◽  
Author(s):  
Otilia Mó
Keyword(s):  
Gas Phase ◽  
Weak Interactions ◽  
Ion Pairs ◽  
Short Review ◽  
Boron Compounds ◽  
Spontaneous Formation ◽  
Proton Donors ◽  
The Rich

AbstractIn this short review, different phenomena that are triggered by the interaction of different compounds or clusters of compounds with electron-deficient systems, in particular beryllium and boron compounds, have been discussed in some detail. Particular attention was devoted to the huge acidity enhancements that can be induced through the interaction of conventional bases with B or Be containing compounds, which change these conventional bases in extremely strong proton donors. We have paid also attention to the cooperativity between Be bonds with other weak interactions, which results in a substantial increase of their strength, that can lead in some specific cases to the spontaneous formation of ion-pairs in the gas phase. Finally, the behavior of different Be derivatives as electron and anion sponges is discussed as well as the conditions needed to have clusters exhibiting rather strong Be–Be bonds, even though the Be–Be interaction in Be2 dimer is extremely weak. Finally, some attention was paid to systems with extremely short Be–Be distances but without a bond.

Residual Gas Reactions in the Electron Microscope: I. Qualitative Observations on the Water Gas Reaction

1968 ◽  
Vol 26 ◽  
pp. 292-293
Author(s):  
Richard E. Hartman ◽  
Roberta S. Hartman ◽  
Peter L. Ramos
Keyword(s):  
Electron Beam ◽  
Electron Microscope ◽  
Gas Phase ◽  
Absolute Temperature ◽  
Residual Gas ◽  
Gas Reactions ◽  
Image Position ◽  
The Right ◽  
Water Gas ◽  
Thinning Rate

The action of water and the electron beam on organic specimens in the electron microscope results in the removal of oxidizable material (primarily hydrogen and carbon) by reactions similar to the water gas reaction .which has the form:The energy required to force the reaction to the right is supplied by the interaction of the electron beam with the specimen.The mass of water striking the specimen is given by:where u = gH2O/cm2 sec, PH2O = partial pressure of water in Torr, & T = absolute temperature of the gas phase. If it is assumed that mass is removed from the specimen by a reaction approximated by (1) and that the specimen is uniformly thinned by the reaction, then the thinning rate in A/ min iswhere x = thickness of the specimen in A, t = time in minutes, & E = efficiency (the fraction of the water striking the specimen which reacts with it).

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Two [Ln4] molecular rings folded as compact tetrahedra

2020 ◽  
Vol 49 (21) ◽  
pp. 7182-7188
Author(s):  
Jorge Salinas-Uber ◽  
Leoní A. Barrios ◽  
Olivier Roubeau ◽  
Guillem Aromí
Keyword(s):  
Weak Interactions ◽  
Molecular Rings

A new highly photo-switchable ligand furnishes supramolecular tetrahedral nanomagnets with Ln(iii) ions (Ln = Dy, Tb). Intramolecular weak interactions define the conformation of the ligand, quenching the photochromic activity.

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