Disorder in the hydrogen-atoms uninvolved in hydrogen bonds in a metal–organic framework
Literature Information
Organic and hybrid materials are emerging classes of materials with interesting properties inclusive of ferroelectric and magnetic ordering. They also offer the possibility of proton disorder that is of fundamental importance and useful for applications. In materials that exhibit proton disorder, such disordered-protons usually participate in the hydrogen bonds. Unlike the cations that host the disordered-sites, it is discovered in metal guanidinium formates (C(NH2)3M2+(HCOO)3) that the proton disorder is in the anionic framework. This study based on single-crystal neutron diffraction uncovers the presence of disorder in the formato-hydrogens of metal guanidinium formates regardless of their symmetry. The target materials exhibit various types of potential energy surfaces. Here the proton disorder for the first time is identified in the hydrogen atoms that neither participate in the hydrogen bonds nor in physisorption. A future challenge is to understand the influence of this phenomenon on the physicochemical properties of various classes of materials.
Recommended Journals

Kinetics and Catalysis

Journal of Catalysis

Journal of Physics and Chemistry of Solids

Israel Journal of Chemistry

Journal of Medicinal Chemistry

Pure and Applied Chemistry

Journal of Heterocyclic Chemistry

European Journal of Wood and Wood Products

Russian Chemical Reviews

Organic Preparations and Procedures International
Related Literature
Broadening of the derivative discontinuity in density functional theory
P. Schmitteckert
DOI: 10.1039/C1CP21247H
Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell
Abu Md Asaduzzaman, Georg Schreckenbach
DOI: 10.1039/C1CP21168D
Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies
Carlos Randino, Marcin Ziółek, Ricard Gelabert, Juan Angel Organero, Michal Gil, Miquel Moreno, José M. Lluch, Abderrazzak Douhal
DOI: 10.1039/C1CP21039D
A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1–15)
A. Subha Mahadevi, Y. Indra Neela, G. Narahari Sastry
DOI: 10.1039/C1CP21346F
Self-doping of molecular quantum-dot cellular automata: mixed valence zwitterions
Yuhui Lu, Craig Lent
DOI: 10.1039/C1CP21332F
QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach
Yoshinobu Akinaga, Jaewoon Jung, Seiichiro Ten-no
DOI: 10.1039/C1CP21001G
Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part I. Static aspects‡
S. Ghanta, V. Sivaranjana Reddy, S. Mahapatra
DOI: 10.1039/C1CP21083A
Double layer capacitance of anode/solid-electrolyte interfaces
DOI: 10.1039/C1CP20508K
Improving the gas–solids contact efficiency in a fluidized bed of CO2 adsorbent fine particles
J. M. Valverde, F. Pontiga, C. Soria-Hoyo, M. A. S. Quintanilla, H. Moreno, F. J. Duran, M. J. Espin
DOI: 10.1039/C1CP21939A
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


![Pyrazolo[1,5-a]pyridine-3-carbothioamide structure Pyrazolo[1,5-a]pyridine-3-carbothioamide structure](https://static.chemtradehub.com/structs/885/885275-44-5-aae0.webp)

![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)