Anharmonicities and coherent vibrational dynamics of phosphate ions in bulk H2O
Literature Information
Rene Costard, Tobias Tyborski, Benjamin P. Fingerhut
Phosphates feature prominently in the energetics of metabolism and are important solvation sites of DNA and phospholipids. Here we investigate the ion H2PO4− in aqueous solution combining 2D IR spectroscopy of phosphate stretching vibrations in the range from 900–1300 cm−1 with ab initio calculations and hybrid quantum-classical molecular dynamics based simulations of the non-linear signal. While the line shapes of diagonal peaks reveal ultrafast frequency fluctuations on a sub-100 fs timescale caused by the fluctuating hydration shell, an analysis of the diagonal and cross-peak frequency positions allows for extracting inter-mode couplings and anharmonicities of 5–10 cm−1. The excitation with spectrally broad pulses generates a coherent superposition of symmetric and asymmetric PO2− stretching modes resulting in the observation of a quantum beat in aqueous solution. We follow its time evolution through the time-dependent amplitude and the shape of the cross peaks. The results provide a complete characterization of the H2PO4− vibrational Hamiltonian including fluctuations induced by the native water environment.
Related Literature
Single atom catalyst-mediated generation of reactive species in water treatment
Virender K. Sharma, Xingmao Ma
DOI: 10.1039/D3CS00627A
The semisynthesis of nucleolar human selenoprotein H
Rebecca Notis Dardashti, Shay Laps, Jacob S. Gichtin
DOI: 10.1039/D3SC03059H
Recent advances in supramolecular fullerene chemistry
Youzhi Xu, Max von Delius
DOI: 10.1039/D2CS00937D
Heterogenization of molecular catalysts within porous solids: the case of Ni-catalyzed ethylene oligomerization from zeolites to metal–organic frameworks
Rémy Rajapaksha, Partha Samanta, Elsje Alessandra Quadrelli, Jérôme Canivet
DOI: 10.1039/D3CS00188A
Ligand-enforced geometric constraints and associated reactivity in p-block compounds
Tyler J. Hannah, Saurabh S. Chitnis
DOI: 10.1039/D3CS00765K
Metal nitrides for seawater electrolysis
Huashuai Hu, Xiaoli Wang, J. Paul Attfield, Minghui Yang
DOI: 10.1039/D3CS00717K
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
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-morpholino-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine structure 2-morpholino-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine structure](https://static.chemtradehub.com/structs/119/1192570-20-9-2810.webp)
![2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure 2-Methyl-2-propanyl (2E)-5-chloro-2-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]pentanoate structure](https://static.chemtradehub.com/structs/122/1225232-42-7-ee03.webp)


