31P nuclear spin singlet lifetimes in a system with switchable magnetic inequivalence: experiment and simulation
文献信息
David E. Korenchan, Jiaqi Lu, Malcolm H. Levitt, Alexej Jerschow
31P NMR spectroscopy and the study of nuclear spin singlet relaxation phenomena are of interest in particular due to the importance of phosphorus-containing compounds in physiology. We report the generation and measurement of relaxation of 31P singlet order in a chemically equivalent but magnetically inequivalent case. Nuclear magnetic resonance singlet state lifetimes of 31P pairs have heretofore not been reported. Couplings between 1H and 31P nuclei lead to magnetic inequivalence and serve as a mechanism of singlet state population conversion within this molecule. We show that in this molecule singlet relaxation occurs at a rate significantly faster than spin–lattice relaxation, and that anticorrelated chemical shift anisotropy can account for this observation. Calculations of this mechanism, with the help of molecular dynamics simulations and ab initio calculations, provide excellent agreement with the experimental findings. This study could provide guidance for the study of 31P singlets within other compounds, including biomolecules.
相关文献
UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory
Š. Sršeň, D. Hollas, P. Slavíček
DOI: 10.1039/C8CP00199E
All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies
C. Prior, L. Danilāne, V. S. Oganesyan
DOI: 10.1039/C7CP08625C
Solvation-controlled lithium-ion complexes in a nonflammable solvent containing ethylene carbonate: structural and electrochemical aspects
Michiru Sogawa, Hikaru Kawanoue, Yanko Marinov Todorov, Daisuke Hirayama, Hideyuki Mimura, Nobuko Yoshimoto, Masayuki Morita, Kenta Fujii
DOI: 10.1039/C7CP08511G
Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods
Arun K. Pal, Thomas J. Duignan, Jochen Autschbach
DOI: 10.1039/C7CP08655E
Influence of the hydrogen-bond interactions on the excited-state dynamics of a push–pull azobenzene dye: the case of Methyl Orange
Christoph Nançoz, Giuseppe Licari, Joseph S. Beckwith, Magnus Soederberg, Bogdan Dereka, Arnulf Rosspeintner, Oleksandr Yushchenko, Romain Letrun, Sabine Richert, Bernhard Lang, Eric Vauthey
DOI: 10.1039/C7CP08390D
Anomalous diffusion of water molecules at grain boundaries in ice Ih
Pedro Augusto Franco Pinheiro Moreira, Roberto Gomes de Aguiar Veiga, Ingrid de Almeida Ribeiro, Julian Helfferich
DOI: 10.1039/C8CP00933C
Intramolecular singlet fission in a face-to-face stacked tetracene trimer
Xuemin Wang, Rui Wang, Li Shen, Zhaofeng Tang, Congying Wen, Bin Dong, Heyuan Liu, Chunfeng Zhang, Xiyou Li
DOI: 10.1039/C7CP07841B
Phase equilibrium and physical properties of biobased ionic liquid mixtures
Ariel A. C. Toledo Hijo, Guilherme J. Maximo, Rosiane L. Cunha, Felipe H. S. Fonseca, Lisandro P. Cardoso, Jorge F. B. Pereira, Mariana C. Costa, Eduardo A. C. Batista, Antonio J. A. Meirelles
DOI: 10.1039/C7CP06841G
Collisions of noble gas atoms with graphene and a graphene nanodome
Xin Zhang, Shiwei Cao, Zhan Li, Ning Zhang, Ximeng Chen
DOI: 10.1039/C7CP07548K
您可能还喜欢
2-(甲基磺酰基)嘧啶-5-胺(CAS号:56621-92-2)适用哪些法规指南?
该化合物适用的法规指南包括GHS(全球化学品统一分类和标签制度)分类为特定目标器官毒性-单次接触类别3;根据欧盟REACH法规,该化合物需要进行注册和评估;在美...
在合成中是否有4-(4-氯苯基)-1H-咪唑(CAS号:35512-29-9)的替代品?
在合成中,可以考虑使用一些类似的化合物作为4-(4-氯苯基)-1H-咪唑的替代品,如4-(4-溴苯基)-1H-咪唑或4-(4-甲氧基苯基)-1H-咪唑。这些化合...
什么是N~2~-甲基丙氨酸酰胺(CAS号:32012-16-1)?
N~2~-甲基丙氨酸酰胺是一种有机化合物,其化学名为2-(Methylamino)propanamide。它是一种酰胺类化合物,分子式为C4H10N2O,相对分...
如何处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料?
处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料时,应首先确保遵循相关法规要求,如GHS和REACH等。通常,废液应先进行...
4-bromo-2-chloro-6-methylbenzoic acid(CAS号:877149-07-0)的物理化学性质是什么?
4-溴-2-氯-6-甲基苯甲酸是一种固体化合物,具有较高的熔点和较低的沸点。它的分子量为261.03 g/mol。该化合物在水中几乎不溶,在有机溶剂中溶解度适中...
2-[(2,5-二氯-4-嘧啶)氨基]-N-甲基苯甲酰胺(CAS号:761440-08-8)通常如何合成?
该化合物通常通过缩合反应合成,典型的方法是将2,5-二氯嘧啶与N-甲基苯甲酰胺在碱性条件下进行偶联反应。常用的碱包括NaH、LDA等强碱。该合成路线具有较高的选...
在合成中是否有3,5-二溴-4-甲基苯胺(CAS号:13194-73-5)的替代品?
3,5-二溴-4-甲基苯胺在某些合成路线中可能没有直接替代品。然而,在某些应用场景下,可以考虑使用其他类似结构的化合物如3,5-二溴-4-硝基苯胺或3,5-二碘...
2-氯喹啉-4-羧酸甲酯(CAS号:62482-26-2)的主要用途是什么?
2-氯喹啉-4-羧酸甲酯主要用于有机合成和药物合成领域,作为中间体或原料。它在合成某些药物和染料时具有重要作用。此外,该化合物还可能用于某些特定的化学研究中。
i>]吡啶(CAS号:474708-88-8)安全吗?
6-溴-8-氯咪唑[1,2-a]吡啶在操作过程中需要谨慎以确保安全。该化合物具有一定的毒性,吸入其蒸气或粉尘可能导致呼吸道刺激。处理时应佩戴适当的防护装备,如手...
来源期刊
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://cnstatic.chemtradehub.com/structs/105/1053228-28-6-fba3.webp)


