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First-Principles St...
First-Principles Study on Core-Level Spectroscopy of Arginine in Gas and Solid Phases
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- Li, Hongbao (author)
- KTH,Teoretisk kemi och biologi
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- Hua, Weijie (author)
- KTH,Teoretisk kemi och biologi
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Lin, Zijing (author)
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- Luo, Yi (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- 2012-10-11
- 2012
- English.
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In: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 116:42, s. 12641-12650
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- First-principles simulations have been performed for near-edge X-ray absorption fine-structure (NEXAFS) spectra of neutral arginine at different K-edges in the solid phase as well as X-ray photoelectron spectra (XPS) of neutral, deprotonated, and protonated arginines in the gas phase. Influences of the intra- and intermolecular hydrogen bonds (HBs) and different charge states have been carefully examined to obtain useful structure-property relationships. Our calculations show a noticeable difference in the NEXAFS/XPS spectra of the canonical and zwitterionic species that can be used for unambiguously identifying the dominant form in the gas phase. It is found that the deprotonation/protonation always results in red/blue shifts of several electronvolts for the core binding energies (BEs) at all edges. The normal hydrogen bond Y-H center dot center dot center dot X (X, Y = N, O) can cause a blue/red shift of ca. 1 eV to the core BEs of the proton acceptor X/donor Y, while the weak C-H center dot center dot center dot Y hydrogen bond may also lead to a weak red shift (less than 1 eV) of the C1s BEs. Moreover, the influence of intermolecular interactions in the solid state is reflected as a broadening in the sigma* region of the NEXAFS spectra at each edge, while in the pi* region, these interactions lead to a strengthening or weakening of individual transitions from different carbons, although no evident visual change is found in the resolved total spectra. Our results provide a better understanding of the influences of the intra- and intermolecular forces on the electronic structure of arginine.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- X-Ray-Absorption
- Photoelectron Binding-Energies
- Amino-Acids
- Fine-Structure
- Liquid Water
- Electron Spectroscopy
- Chemical Analysis
- Hydrogen-Bonds
- Glycine
- Spectra
Publication and Content Type
- ref (subject category)
- art (subject category)
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