Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen
Literature Information
Quantum chemical calculations have been performed on a series of cyclic rings (S2N2 and S3N3−) with and without doping of transition metals (TM = Ni, Pd and Pt) to study their ability to store hydrogen. Calculations show that S2N2 is planar while S3N3− is puckered to C3v symmetry. Undoped SN rings and chains are predicted to have dispersive interactions with H2 with endothermic binding energies and significant contributions from entropy at room temperature. However, doping with TM increases the number of binding hydrogens. Binding of the TM with the rings shows interesting diversity in structures. Strategies are proposed for the storage of hydrogen in this interesting class of molecular materials.
Related Literature
Molecular conformation of DPPC phospholipid Langmuir and Langmuir–Blodgett monolayers studied by heterodyne-detected vibrational sum frequency generation spectroscopy
Naoki Takeshita, Masanari Okuno, Taka-aki Ishibashi
DOI: 10.1039/C6CP07800A
Maxwell–Stefan diffusion coefficient estimation for ternary systems: an ideal ternary alcohol system
Tariq Allie-Ebrahim, Qingyu Zhu, Pierre Bräuer, Geoff D. Moggridge, Carmine D'Agostino
DOI: 10.1039/C7CP02582C
Glucose directs amyloid-beta into membrane-active oligomers
Niraja Kedia, Michael Almisry, Jan Bieschke
DOI: 10.1039/C7CP02849K
Molecular dynamics study of solvated aniline and ethylene glycol monomers confined in calcium silicate nanochannels: a case study of tobermorite
Dongshuai Hou, Jinyang Jiang, Wei She, Jiaqi Li
DOI: 10.1039/C7CP02928D
Can multi-biaxial mesogenic mixtures favour biaxial nematics? A computer simulation study
Lara Querciagrossa, Matteo Ricci, Roberto Berardi, Claudio Zannoni
DOI: 10.1039/C6CP05117K
Probing the triplet correlation function in liquid water by experiments and molecular simulations
Debdas Dhabal, Kjartan Thor Wikfeldt, Lawrie B. Skinner, Charusita Chakravarty, Hemant K. Kashyap
DOI: 10.1039/C6CP07599A
Fluorescence correlation spectroscopy study of the complexation of DNA hybrids, IgG antibody, and a chimeric protein of IgG-binding ZZ domains fused with a carbohydrate binding module
A. M. M. Rosa, D. M. F. Prazeres, P. M. R. Paulo
DOI: 10.1039/C7CP00662D
The role of non-covalent interactions in the self-healing mechanism of disulfide-based polymers
José M. Asua, Fernando Ruipérez
DOI: 10.1039/C7CP03570E
Tuning the solution organization of cationic polymers through interactions with bovine serum albumin
Aristeidis Papagiannopoulos, Eleni Vlassi, Stergios Pispas, Charl J. Jafta
DOI: 10.1039/C7CP02704D
Conformational landscape of the SF6 dimer as revealed by high resolution infrared spectroscopy and complexation with rare gas atoms
Alexey Potapov, Andrew C. Turner, Vincent Boudon, Laurent Bruel, Marc-André Gaveau, Michel Mons
DOI: 10.1039/C7CP02529G
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
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.














![2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride (1:1) structure 2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/253/25332-39-2-496e.webp)