Solid-solid phase interconversion in an organic conductor crystal: hydrogen-bond-mediated dynamic changes in π-stacked molecular arrangement and physical properties

2014 ◽  
Vol 50 (98) ◽  
pp. 15557-15560 ◽  
Author(s):  
Junya Yoshida ◽  
Akira Ueda ◽  
Akiko Nakao ◽  
Reiji Kumai ◽  
Hironori Nakao ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Physical Properties ◽  
Solid Phase ◽  
Organic Conductor ◽  
Dynamic Changes ◽  
Molecular Arrangement

scholarly journals Crystal-to-Crystal Transformation from K2[Co(C2O4)2(H2O)2]·4H2O to K2[Co(μ-C2O4)(C2O4)]

2021 ◽  
Vol 7 (6) ◽  
pp. 77
Author(s):  
Bin Zhang ◽  
Yan Zhang ◽  
Guangcai Chang ◽  
Zheming Wang ◽  
Daoben Zhu
Keyword(s):  
Hydrogen Bond ◽  
Physical Properties ◽  
Crystal Structures ◽  
Molecular Crystal ◽  
Trigonal Prism ◽  
Space Group ◽  
Cell Parameters ◽  
Oxalate Anion ◽  
Crystal Transformation ◽  
Antiferromagnetic Ordering

Crystal-to-crystal transformation is a path to obtain crystals with different crystal structures and physical properties. K2[Co(C2O4)2(H2O)2]·4H2O (1) is obtained from K2C2O4·2H2O, CoCl2·6H2O in H2O with a yield of 60%. It is crystallized in the triclinic with space group P1 and cell parameters: a = 7.684(1) Å, b = 9.011(1) Å, c = 10.874(1) Å, α = 72.151(2)°, β = 70.278(2)°, γ = 80.430(2)°, V = 670.0(1) Å3, Z = 2 at 100 K. 1 is composed of K+, mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. Co2+ is coordinated by two bidentated oxalate anion and two H2O in an octahedron environment. There is a hydrogen bond between mononuclear anion [Co(C2O4)2(H2O)22−] and H2O. K2[Co(μ-C2O4)(C2O4)] (2) is obtained from 1 by dehydration. The cell parameters of 2 are a = 8.460(5) Å, b = 6.906 (4) Å, c = 14.657(8) Å, β = 93.11(1)°, V = 855.0(8) Å3 at 100 K, with space group in P2/c. It is composed of K+ and zigzag [Co(μ-C2O4)(C2O42−]n chain. Co2+ is coordinated by two bisbendentate oxalate and one bidentated oxalate anion in trigonal-prism. 1 is an antiferromagnetic molecular crystal. The antiferromagnetic ordering at 8.2 K is observed in 2.

Benchmarking dispersion-corrected DFT methods for the evaluation of materials with anisotropic properties: structural, electronic, dielectric, optical and vibrational analysis of calcite (CaCO3, space group R-3c)

2021 ◽  
Author(s):  
Gianfranco Ulian ◽  
Daniele Moro ◽  
Giovanni Valdre
Keyword(s):  
Physical Properties ◽  
Solid Phase ◽  
Vibrational Analysis ◽  
Simulation Methods ◽  
Dft Methods ◽  
Theoretical Simulation ◽  
Space Group ◽  
Anisotropic Properties

Calcite (CaCO3, space group R-3c) is a solid phase whose well-known highly anisotropic physical properties can be exploited to compare and calibrate various theoretical simulation methods. In this work, to...

scholarly journals Crystal structure and physical properties of radical cation salt based on 4,5-ethylenedioxy-4′-iodotetrathiafulvalene (EDO-TTF-I) with iodine bonding ability

2018 ◽  
Vol 2 (4) ◽  
pp. 752-759 ◽  
Author(s):  
Yoshiaki Nakano ◽  
Yusuke Takahashi ◽  
Kohdai Ishida ◽  
Manabu Ishikawa ◽  
Hideki Yamochi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Radical Cation ◽  
Radical Cation Salt ◽  
Molecular Arrangement

The radical cation salt of 4,5-ethylenedioxy-4′-iodotetrathiafulvalene possessing iodine bonding ability afforded the β′-type molecular arrangement in dimerized Mott insulating state.

scholarly journals Comparison of Existing Agile Approaches in the Context of Mechatronic System Development: Potentials and Limits in Implementation

2019 ◽  
Vol 1 (1) ◽  
pp. 2199-2208 ◽  
Author(s):  
Jonas Heimicke ◽  
Manuel Niever ◽  
Valentin Zimmermann ◽  
Monika Klippert ◽  
Florian Marthaler ◽  
...  
Keyword(s):  
Software Development ◽  
Physical Properties ◽  
System Development ◽  
Mechatronic System ◽  
Mechatronic Systems ◽  
Dynamic Changes ◽  
Physical Systems ◽  
Development Context ◽  
Development Processes ◽  
Relevant Factors

AbstractThe development of mechatronic systems has always been characterized by continuous handling of uncertainties. This challenge, which is associated with dynamic changes in the development context, is increasingly met by companies in the development of physical systems with the implementation of agile approaches in their development processes. However, since established approaches have their origin in software development, they reach various limits in the context of the development of mechatronic systems, e.g. due to the physical properties of the systems. Other features, such as transparent and flexible project management or targeted and early involvement of customers and users in development processes, can also be implemented in mechatronic system development. In order to derive the potentials and limits of existing agile approaches for the context of mechatronic system development, the present paper compares existing approaches with regard to relevant factors from the context of mechatronic system development. The aim is to create a basis for the targeted development, adaptation and use of agile approaches in the field of mechatronic system development.

Preparation, structure, and physical properties of an organic conductor, (BEDT-TTF)3Br2(H2O)2

1988 ◽  
Vol 27 (1-2) ◽  
pp. A401-A406 ◽  
Author(s):  
H. Urayama ◽  
G. Saito ◽  
T. Sugano ◽  
M. Kinoshita ◽  
A. Kawamoto ◽  
...  
Keyword(s):  
Physical Properties ◽  
Organic Conductor

Hydrogen bond synthon competition in the stabilization of theophylline cocrystals

CrystEngComm ◽  
2014 ◽  
Vol 16 (22) ◽  
pp. 4753-4765 ◽  
Author(s):  
Bipul Sarma ◽  
Basanta Saikia
Keyword(s):  
Hydrogen Bond ◽  
Physical Properties ◽  
Physical Stability ◽  
High Humidity

In the preparation of theophylline cocrystals, phenol coformers facilitate water assimilation due to their weaker O–H⋯N(imidazole) synthon. The presence of –COOH prevents water incorporation and provides added physical stability at high humidity. This study shows the feasibility of cocrystal design of an API to tune physical properties based on hydrogen bond synthons.

scholarly journals Study and Research on Cleaning Procedures of Anaerobic Digestion Products / Studium A Výzkum Postupů Čištění Anaerobní Digesce

2014 ◽  
Vol 60 (4) ◽  
pp. 39-50 ◽  
Author(s):  
Silvie Heviánková ◽  
Miroslav Kyncl ◽  
Jana Kodymová
Keyword(s):  
Anaerobic Digestion ◽  
Liquid Phase ◽  
Physical Properties ◽  
Solid Phase ◽  
Chemical Methods ◽  
High Consumption ◽  
Cleaning Procedures ◽  
Alternative Sources ◽  
Physical And Chemical ◽  
Potential Use

Abstract This paper focuses on increasing quantities of digestate, a final product of anaerobic digestion, in biogas stations being built as alternative sources of energy. The potential use of digestate is limited due to its rather specific physical properties. This paper presents current approaches to digestate and digestate management. The objective is to compare the properties of digestate and the products of its separation via centrifuging, i.e. the liquid phase known as digestate liquor, and the solid phase referred to as digestate fibre. Its focus is mainly laid on techniques for dewatering digestate in low-solid anaerobic processes only, which have been tested for the effectiveness of the basic physical and chemical methods including their combinations. The measured results show that the use of coagulants and flocculants for this purpose would be very problematic in practice with regard to their high consumption as well as the need to input other elements into the process.

scholarly journals Charting Hydrogen Bond Anisotropy

2019 ◽  
Author(s):  
Diogo Santos-Martins ◽  
Stefano Forli
Keyword(s):  
Hydrogen Bond ◽  
Chemical Biology ◽  
Solid Phase ◽  
Electronic Configuration ◽  
Interaction Energies ◽  
X Ray ◽  
X Ray Crystallography ◽  
Chemical Groups ◽  
High Degree ◽  
Context Free

<div>Hydrogen bond (HB) is an essential interaction in countless phenomena, and regulates the chemistry of life. HBs are characterized by two main features, strength and directionality, with a high degree of heterogeneity across different chemical groups. These characteristics are dependent on the electronic configuration of the atoms involved in the interaction, which, in turn, is influenced strongly by the molecular environment where they are found. Studies based on the analysis of HB in solid phase, such as X-ray crystallography, suffer from significant biases due to the packing forces. These will tend to better describe strong HBs at the expenses of weak ones, which are either distorted or under represented. Using quantum mechanics (QM), we calculated interaction energies for about a hundred acceptor and donors, in a rigorously defined set of geometries. We performed about 180,000 independent QM calculations, covering all relevant angular components, and mapping strength and directionality in a context free from external biases, with both single-site and cooperative HBs. We show that by quantifying directionality, there is not correlation with strength, and therefore these two components need to be addressed separately. Results demonstrate that there are very strong HB acceptors (e.g.,DMSO) with nearly isotropic interactions, and weak ones (e.g.,thioacetone) with a sharp directional profile. Similarly, groups can have comparable directional propensity, but be very distant in the strength spectrum (e.g., thioacetone and pyridine). These findings have implications for biophysics and molecular recognition, providing new insight for chemical biology, protein engineering, and drug design. The results require rethinking the way directionality is described, with implications for the thermodynamics of HB.</div>

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