On the Origins of Core−Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission andab InitioCalculations of Glycineaq

2011 ◽  
Vol 133 (9) ◽  
pp. 3120-3130 ◽  
Author(s):  
Niklas Ottosson ◽  
Knut J. Børve ◽  
Daniel Spångberg ◽  
Henrik Bergersen ◽  
Leif J. Sæthre ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Chemical Shifts ◽  
Core Electron ◽  
Small Biomolecules

scholarly journals Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
D. Mayer ◽  
F. Lever ◽  
D. Picconi ◽  
J. Metje ◽  
S. Alisauskas ◽  
...  
Keyword(s):  
Excited State ◽  
Chemical Shift ◽  
Photoelectron Spectroscopy ◽  
Chemical Shifts ◽  
Excited Molecule ◽  
Charge Motion ◽  
Core Electron ◽  
Xps Spectra ◽  
X Ray ◽  
State Chemical

AbstractThe conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using time-resolved x-ray photoelectron spectroscopy (TR-XPS). We extend the concept of static chemical shift from conventional XPS by the excited-state chemical shift (ESCS), which is connected to the charge in the framework of a potential model. This allows us to invert TR-XPS spectra to the dynamic charge at a specific atom. We demonstrate the power of TR-XPS by using sulphur 2p-core-electron-emission probing to study the UV-excited dynamics of 2-thiouracil. The method allows us to discover that a major part of the population relaxes to the molecular ground state within 220–250 fs. In addition, a 250-fs oscillation, visible in the kinetic energy of the TR-XPS, reveals a coherent exchange of population among electronic states.

ChemInform Abstract: 1H NMR Chemical Shifts of Hydroxy Protons in Conformational Analysis of Disaccharides in Aqueous Solution.

ChemInform ◽  
2001 ◽  
Vol 32 (4) ◽  
pp. no-no
Author(s):  
Ianric Ivarsson ◽  
Corine Sandstroem ◽  
Anders Sandstroem ◽  
Lennart Kenne
Keyword(s):  
Aqueous Solution ◽  
Conformational Analysis ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

Core electron chemical shifts in conjugated molecules and polymers

1995 ◽  
Vol 103 (13) ◽  
pp. 5848-5859 ◽  
Author(s):  
Faris Gel’mukhanov ◽  
Hans Ågren
Keyword(s):  
Chemical Shifts ◽  
Core Electron ◽  
Conjugated Molecules

Core electron chemical shifts of hydrogen-bonded structures

2009 ◽  
Vol 468 (4-6) ◽  
pp. 294-298 ◽  
Author(s):  
Guangde Tu ◽  
Yaoquan Tu ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Chemical Shifts ◽  
Core Electron ◽  
Hydrogen Bonded

Self Association of Folic Acid in Aqueous Solution by Proton Magnetic Resonance

1972 ◽  
Vol 50 (14) ◽  
pp. 2357-2363 ◽  
Author(s):  
Yui-Fai Lam ◽  
George Kotowycz
Keyword(s):  
Aqueous Solution ◽  
Folic Acid ◽  
Magnetic Resonance ◽  
Proton Magnetic Resonance ◽  
Chemical Shifts ◽  
Disodium Salt ◽  
Intermolecular Association ◽  
Self Association ◽  
Hydrophobic Portion ◽  
Proton Chemical Shifts

Proton magnetic resonance experiments on the disodium salt of folic acid in aqueous solutions (pD 7.1) indicate that the folate ion exists in an unfolded, extended conformation in solution. However, based on a temperature and concentration dependence of the proton chemical shifts, folate ions are involved in intermolecular association consisting of a vertical stacking interaction. A stacking model is proposed for the association with the hydrophilic ends of the molecule alternating in orientation with respect to the hydrophobic portion of the neighboring molecules.

Cadmium-113 chemical shifts of cadmium-iodide complexes in supercooled aqueous solution

1985 ◽  
Vol 107 (22) ◽  
pp. 6413-6414 ◽  
Author(s):  
Marilyn J. B. Ackerman ◽  
Joseph J. H. Ackerman
Keyword(s):  
Aqueous Solution ◽  
Chemical Shifts ◽  
Cadmium Iodide

NOTIZEN: Use of 95Mo NMR for Identification of Molybdenum (VI) Chalcogenide Anions in Aqueous Solution

1977 ◽  
Vol 32 (5) ◽  
pp. 505-506 ◽  
Author(s):  
O. Lutz ◽  
A. Nolle ◽  
P. Kroneck
Keyword(s):  
Aqueous Solution ◽  
Nuclear Magnetic Resonance ◽  
Fourier Transform ◽  
Magnetic Resonance ◽  
Aqueous Solutions ◽  
Chemical Shifts ◽  
Magnetic Resonance Studies ◽  
Nuclear Magnetic

Abstract95Mo Fourier transform nuclear magnetic resonance studies were made on aqueous solutions of oxo thiomolybdates. Chemical shifts up to 2200 ppm were found for the different unambiguously assigned species MoO4-nSn2- (n = 0, 1, 2, 3, 4).

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