Vibrational analysis as a powerful tool in structure elucidation of polyarsenicals: a DFT-based investigation of arsenicin A

Literature Information

Publication Date 2009-02-10
DOI 10.1039/B816729J
Impact Factor 3.676
Authors

Ines Mancini, Gino Mariotto


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Abstract

A detailed experimental and theoretical vibrational analysis of arsenicin A, the first polyarsenical isolated from Nature, is reported. By exploiting the dissimilar and complementary selection rules of infrared (IR) absorption and Raman scattering transitions, and by carrying out density functional theory (DFT) calculations on several candidate structures, we are able to determine the structure of arsenicin A. We demonstrate that vibrational spectroscopy can be a very useful tool in structure elucidation in cases where mass spectrometry (MS) measurements lead to unreliable information, and nuclear magnetic resonance (NMR) investigations are hindered by the presence of silent nuclei, and/or elements of symmetry, in the molecule. Our approach allows to establish a reliable methodology, based on molecular vibrational parameters, for the structural elucidation of any unknown organic compounds of medium-small size on which, nowadays, accurate theoretical calculations can be carried out in reasonable times, without resorting to large-dimension computing resources.

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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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