Structural analysis of neutral tetracycline using anharmonicity of delocalized vibrations

Literature Information

Publication Date 2014-01-28
DOI 10.1039/C3CP54271H
Impact Factor 3.676
Authors

V. Volkov, R. Righini


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Abstract

While tetracyclines are in active medical use, their bioactive atomic compositions are still questionable. Here, we investigate the structural properties of neutral tetracycline in dimethyl sulfoxide – the environment used often to mimic the environment in vivo. We compare the measured linear and nonlinear infrared spectra to those calculated for a collection of stable and energetically plausible tautomers, and describe the structurally sensitive off-diagonal peaks using anharmonicities of the normal modes. The comparison of experimental and theoretical 2DIR spectra is consistent with the numerical predictions of statistical thermodynamics on the relative weights of possible tautomers. In result, we provide the systematic account of the structural realizations of neutral tetracycline in DMSO.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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