Cysteine radical cation: A distonic structure probed by gas phase IR spectroscopy

文献情報

出版日 2010-06-25

DOI 10.1039/C003576A

インパクトファクター 3.676

著者

Rajeev K. Sinha, Philippe Maître, Susanna Piccirillo, Barbara Chiavarino, Maria Elisa Crestoni, Simonetta Fornarini

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要旨

The interest in the radical cations of amino acids is twofold. On the one hand, these species are relevant in enzymatic catalysis and in oxidative damage of proteins. On the other hand, as constituents of peptides and proteins, they aid the mass spectrometric characterization of these biomolecules, yielding diagnostic fragmentation patterns and providing complementary information with respect to the one obtained from even electron ions. The cysteine radical cation has been obtained by S–NO bond cleavage of protonated S-nitrosocysteine and thoroughly characterized by IRMPD spectroscopy, both in the 1000–2000 cm−1 range (the highly structurally diagnostic, so-called ‘fingerprint’ range) and in the 2900–3700 cm−1 spectral range, encompassing O–H and N–H stretching vibrations. In this way the distonic structure in which the charge is on the NH3 group and the spin is on the sulfur atom is unambiguously demonstrated. This tautomer is a local minimum on the potential energy surface, at 29.7 kJ mol−1 with respect to the most stable tautomer, a captodative structure allowing extensive delocalization of charge and spin.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Cysteine radical cation: A distonic structure probed by gas phase IR spectroscopy

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