Coherent polarization transfer in chemically exchanging systems
Literature Information
Andrey N. Pravdivtsev, Jan-Bernd Hövener
Signal Amplification by Reversible Exchange (SABRE) uses para-enriched dihydrogen, pH2, to boost the NMR signal by several orders of magnitude. Although the method was discovered more than a decade ago, the quest to optimize SABRE and to establish a complete description in silico is ever ongoing. The simulation of SABRE is exacerbated by a complex interplay of chemical exchange and coherent polarization transfer. Here, we compare two different simulation approaches, Markov chain Monte Carlo (MC) simulations and a modification of the Liouville von Neumann equation with superoperators of chemical exchange (SO). We apply these methods to simulate the fate of truncated and full, three and four spin-½ systems in two different experiments: continuous polarization at a constant or alternating B0 field. For all cases, MC and SO provided similar results, and previously reported experimental data were well reproduced. It appears that both methods are well suited to approach this matter, while SO was faster than MC by several orders of magnitude in the cases discussed.
Related Literature
Effect of protonation on the electronic structure of aromatic molecules: naphthaleneH+
Ivan Alata, Otto Dopfer
DOI: 10.1039/C0CP00792G
Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states
Ce Hao, Zhilong Xiu, Jieshan Qiu
DOI: 10.1039/B927049C
Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal–organic frameworks
Xiaoying Bao, Linda J. Broadbelt, Randall Q. Snurr
DOI: 10.1039/C000809E
Valence bond all the way: From the degenerate H-exchange to cytochrome P450
Sason Shaik
DOI: 10.1039/C001372M
Möbius basket molecule: structure and properties
Yin-Feng Wang, Zhuo Li, Ying Li, Zhi-Ru Li, Zong-Jun Li, Di Wu, Fang Ma, Chia-Chung Sun
DOI: 10.1039/B927344A
Gap state formation by interfacial interaction between Al and 8-hydroxyquinolatolithium
Young Mi Lee, Yongsup Park
DOI: 10.1039/C000282H
Existence of dual species composed of Cu+ in CuMFI being bridged by C2H2
Atsushi Itadani, Takashi Yumura, Takahiro Ohkubo, Hisayoshi Kobayashi, Yasushige Kuroda
DOI: 10.1039/C000967A
A density-functional theory study of electrochemical adsorption of sulfuric acid anions on Pt(111)
Juan A. Santana, Carlos R. Cabrera, Yasuyuki Ishikawa
DOI: 10.1039/C000981D
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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-Methylbenzo[h]quinoline structure 2-Methylbenzo[h]quinoline structure](https://static.chemtradehub.com/structs/605/605-88-9-ac43.webp)

![4-Chloro-2-{[(2-chlorophenoxy)acetyl]amino}benzoic acid structure 4-Chloro-2-{[(2-chlorophenoxy)acetyl]amino}benzoic acid structure](https://static.chemtradehub.com/structs/351/351424-20-9-9467.webp)
