Adsorption of molecular hydrogen on coronene with a new potential energy surface
Literature Information
Massimiliano Bartolomei, Ricardo Pérez de Tudela, Kilian Arteaga, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez, Pablo Villarreal, Javier Hernández-Rojas, José Bretón
Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H2, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H2–C24H12 complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H2–coronene interaction. The structure and binding energies of (para-H2)N–coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1–16 at T = 2 K. Differences with respect to the prototypical (rare gas)N–coronene aggregates have been discussed.
Recommended Journals

Drug Discovery Today

Organic Process Research & Development

Journal of Natural Medicines

Chemistry Education Research and Practice

Russian Chemical Bulletin

Russian Journal of Coordination Chemistry

Current Opinion in Solid State & Materials Science

Nature Medicine

Saudi Pharmaceutical Journal

Journal of Peptide Science
Related Literature
Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study
Keith G. Ray, Leonard E. Klebanoff, Jonathan R. I. Lee, Vitalie Stavila, Tae Wook Heo, Patrick Shea, Alexander A. Baker, Shinyoung Kang, Michael Bagge-Hansen, Yi-Sheng Liu, James L. White, Brandon C. Wood
DOI: 10.1039/C7CP03709K
General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory
DOI: 10.1039/C7CP04125J
Strain-induced ferroelectricity and lattice coupling in BaSnO3 and SrSnO3
Yajun Zhang, Takahiro Shimada, Takayuki Kitamura
DOI: 10.1039/C7CP03952B
The emergent intramolecular hydrogen bonding effect on the electronic structures of organic electron acceptors
Takashi Takeda, Yasutaka Suzuki, Jun Kawamata, Shin-ichiro Noro, Takayoshi Nakamura, Tomoyuki Akutagawa
DOI: 10.1039/C7CP04402J
A lipophilic ionic liquid based on formamidinium cations and TFSI: the electric response and the effect of CO2 on the conductivity mechanism
Federico Bertasi, Guinevere A. Giffin, Keti Vezzù, Yaser Abu-Lebdeh, Michel Armand
DOI: 10.1039/C7CP02304A
Self-assembly of diphenylalanine with preclick components as capping groups
Andrea Gemma, Gema Ballano, Juan Torras, Ana I. Jiménez, Carlos Cativiela
DOI: 10.1039/C7CP03792A
Unified elucidation of the entropy-driven and -opposed hydrophobic effects
Masahiro Kinoshita, Tomohiko Hayashi
DOI: 10.1039/C7CP05160C
Running out of lithium? A route to differentiate between capacity losses and active lithium losses in lithium-ion batteries
Florian Holtstiege, Andrea Wilken, Tobias Placke
DOI: 10.1039/C7CP05405J
Probe-location dependent resonance energy transfer at lipid/water interfaces: comparison between the gel- and fluid-phase of lipid bilayer
Moirangthem Kiran Singh, Mohammad Firoz Khan, Him Shweta, Sobhan Sen
DOI: 10.1039/C7CP03108D
You might also like
What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?
3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...
Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?
Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...
What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?
Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...
How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?
2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...
How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?
This compound should be stored in a cool, dry place away from direct sunlight an...
What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?
L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...
Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?
6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...
What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?
1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...
What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?
4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...
How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?
Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...
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.

![2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure 2,4,5-Trichloro-7H-pyrrolo[2,3-d]pyrimidine structure](https://static.chemtradehub.com/structs/105/1053228-28-6-fba3.webp)


![5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure 5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure](https://static.chemtradehub.com/structs/172/17288-40-3-a8d1.webp)