Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift
Literature Information
E. R. Chakalov, R. P. Shekurov, V. A. Miluykov, P. M. Tolstoy
The structure of the two intramolecular hydrogen-bonded motifs within ferrocene-1,1′-diyl-bisphosphinic acid, a cyclic dimer and a homoconjugated anion, has been experimentally revealed by NMR spectroscopy for a solution in a low-freezing polar aprotic CDF3/CDF2Cl medium at 100 K. Structure elucidation was achieved with the help of the H/D isotope effects on the 1H, 2H and, for the first time, 31P NMR chemical shifts. The questions of bridging hydron localization and origins of opposite signs of H/D isotope effects on the 31P NMR chemical shifts in the cyclic dimer and homoconjugated anion have also been addressed by DFT calculations, including numerical solution of the Schrödinger equation for proton and deuteron vibrations in the anharmonic double well potentials.
Related Literature
Ultrafast excited-state dynamics of 2,4-dimethylpyrrole
Zhichao Chen, Zhigang He, Kaijun Yuan
DOI: 10.1039/C7CP06292C
Long-range magnetic order in the porous metal–organic framework Ni(pyrazine)[Pt(CN)4]
J. Alberto Rodríguez-Velamazán, Olivier Roubeau, Roberta Poloni, Elsa Lhotel, Elías Palacios, Miguel A. González, José A. Real
DOI: 10.1039/C7CP06310E
Band-edge engineering via molecule intercalation: a new strategy to improve stability of few-layer black phosphorus
Qionghua Zhou, Qiang Li, Shijun Yuan, Qian Chen
DOI: 10.1039/C7CP05730J
Asymmetric vanadium flow batteries: long lifespan via an anolyte overhang strategy
Di Mu, Yang Zhao, Liwei Yu, Le Liu, Jingyu Xi
DOI: 10.1039/C7CP06249D
Thermodynamic foundations of applications of ab initio methods for determination of the adsorbate equilibria: hydrogen at the GaN(0001) surface
Paweł Strąk, Konrad Sakowski, Stanisław Krukowski
DOI: 10.1039/C7CP05214F
Improved ethanol gas sensing performances of a ZnO/Co3O4 composite induced by its flytrap-like structure
Keng Xu, Li Yang, Yong Yang, Cailei Yuan
DOI: 10.1039/C7CP05228F
On the nanosecond proton dynamics in phosphoric acid–benzimidazole and phosphoric acid–water mixtures
Jan-Patrick Melchior, Bernhard Frick
DOI: 10.1039/C7CP04116K
At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiation
Kateřina Tomanová, Martin Precek, Viliam Múčka, Luděk Vyšín, Václav Čuba
DOI: 10.1039/C7CP05125E
Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems
Szymon Śmiga
DOI: 10.1039/C7CP06417A
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.














