Computational and Theoretical Studies on Isomeric Organic Compounds

Dear Colleagues,

Many organic compounds, including biologically active systems (such as biomolecules, drugs, and toxicants), exhibit diverse types of structural transformations. These transformations affect not only the structure and physical properties of isomeric species, but also their chemical and biochemical reactivity. Although isomeric phenomena (conformational and configurational isomerism, and also tautomerism) can be investigated experimentally by different spectroscopic techniques, the information derived on the basis of spectral experiments is not usually complete, owing to the limits of spectroscopic methods. Fortunately, molecular modeling (based on different theoretical methods) makes it possible for scientists to study the structure and energetic stability of all possible isomers and to characterize all major, minor, and rare forms in the gas phase and solution. Various processes can be examined without any limits, such as isomeric equilibria, proton transfer, electron transfer, hydrogen bonding, metal-cation-adduct formation, and interactions with the active site of proteins, enzymes, and receptors.

Prof. Dr. Ewa Daniela Raczyńska
Guest Editor

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