Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa
Literature Information
Santanab Giri, Sateesh Bandaru, Arindam Chakraborty, Pratim K. Chattaraj
Hydrogen storage capacity of some Li+/F− doped neutral and charged aromatic/antiaromatic systems is studied at the B3LYP, M05-2X, MPW1K and MP2 levels of theory. Various conceptual density functional theory based global and local reactivity descriptors, nucleus independent chemical shift (NICS), NICS-rate, interaction energy per H2 molecule, reaction enthalpy and reaction electrophilicity are used for this purpose. It is observed that there is a direct bearing of the hydrogen adsorption capability on the aromaticity and/or the charge of the system (or the charge on a specific center). The latter quantities do also change on gradual hydrogen loading.
Recommended Journals

Polycyclic Aromatic Compounds

Colloid Journal

Acta Metallurgica Sinica-English Letters

Herald of the Russian Academy of Sciences

Electroanalysis

Bioorganic & Medicinal Chemistry Letters

Journal of the Indian Institute of Science

Heteroatom Chemistry

Chinese Journal of Chemistry

Journal of Asian Natural Products Research
Related Literature
Efficient enantioselective synthesis of CF2H-containing dispiro[benzo[b]thiophene-oxindole-pyrrolidine]s via organocatalytic cycloaddition
Yabo Deng, Yongzhen Li, Yalan Wang, Shuo Sun, Sichao Ma, Pengfei Jia, Wenguang Li, Kairong Wang, Wenjin Yan
DOI: 10.1039/D1QO01392K
Synthesis and biochemical evaluation of two novel N-hydroxyalkylated cyclosporin A analogs
Viktoria Kahlert, Oliver Ohlenschläger, Jelena Melesina, Christian Lücke
DOI: 10.1039/C8OB00980E
Intramolecular iron-catalyzed transannulation of furans with O-acetyl oximes: synthesis of functionalized pyrroles
Anton S. Makarov, Alexander A. Fadeev, Maxim G. Uchuskin
DOI: 10.1039/D1QO01281A
Elucidation of the catalytic mechanism of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM calculations
Nathjanan Jongkon, Duangkamol Gleeson, M. Paul Gleeson
DOI: 10.1039/C8OB01428K
O-Phenylenediamine: a privileged pharmacophore of ferrostatins for radical-trapping reactivity in blocking ferroptosis
Xie-Huang Sheng, Cheng-Cheng Cui, Chao Shan, Yu-Zhen Li, Duo-Hong Sheng, Bin Sun, De-Zhan Chen
DOI: 10.1039/C8OB00546J
Aziridine based electrophilic handle for aspartic acid ligation
Kiran Bajaj, Devesh S. Agarwal, Rajeev Sakhuja, Girinath G. Pillai
DOI: 10.1039/C8OB00676H
A mechanistic study on the regioselective Ni-catalyzed methylation–alkenylation of alkyne with AlMe3 and allylic alcohol
Jiao Liu, Deguang Liu, Wan Nie, Haizhu Yu, Jing Shi
DOI: 10.1039/D1QO01580J
Elucidating the selectivity of dyotropic rearrangements of β-lactones: a computational survey
Jingyang Zhang, Yumiao Ma, Ke Qiu, Bo Li, Zhengwen Xue, Boxue Tian, Yefeng Tang
DOI: 10.1039/D1QO01591E
High pressure-assisted low-loading asymmetric organocatalytic conjugate addition of nitroalkanes to chalcones‡
Agnieszka Cholewiak, Kamil Adamczyk, Michał Kopyt, Adrian Kasztelan, Piotr Kwiatkowski
DOI: 10.1039/C8OB00561C
Ruthenium-catalyzed C–H allylation of arenes with allylic amines
Rui Yan
DOI: 10.1039/C8OB00723C
You might also like
What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?
(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...
What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?
When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...
Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?
There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...
What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?
1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...
Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?
Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...
What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?
2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...
How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?
Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...
How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?
2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...
What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?
Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...
Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?
In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...
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.
![N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure](https://static.chemtradehub.com/structs/480/480452-37-7-0898.webp)

![N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure N,N'-1,2-Ethanediylbis[2-(vinylsulfonyl)acetamide] structure](https://static.chemtradehub.com/structs/667/66710-66-5-b556.webp)

