Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy

Kraka, Elfi; Freindorf, Marek

doi:10.1016/b978-0-12-821978-2.00005-2

Cited by 2 publications

(3 citation statements)

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“…Current and planned applied work in progress include the application of LMA’s unique features to declutter vibrational spectra, such as assisting isotope-edited IR spectroscopy pinpointing specific bonds of interest in the IR spectrum of DNA, which is hampered by the large number of overlapping carbonyl signals; monitoring oxidation state changes in photoactive enzymes via changes in LMA properties in support of, e.g., protein film electrochemistry; combining LMA with the group’s unified reaction valley approach (URVA) to model properties of artificial metalloenzymes and their catalytic mechanisms; , applying LMA’s potential in the emerging field of covalent binder drugs, which strongly depends on reliable, quantitative bond strength descriptors; , and on the other end of the spectrum, investigating a large number of reported ionic crystals with the far-reaching goal to compile a database with individual local mode force constants, serving as a basis for comprehensive studies on how important physicochemical properties, e.g., electrical conductivity and optical properties of these crystals are related to the individual bond strengths in these materials.…”

Section: Summary and Concluding Remarksmentioning

confidence: 99%

The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena

et al. 2022

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This Feature Article starts highlighting some recent experimental and theoretical advances in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this striving field. The local mode theory is then reviewed, showing how local vibrational modes are derived from fundamental normal modes. New features are introduced that add to current theoretical efforts: (i) a unique measure of bond strength based on local mode force constants ranging from bonding in single molecules in different environments to bonding in periodic systems and crystals and (ii) a new way to interpret vibrational spectra by pinpointing and probing interactions between particular bond stretching contributions to the normal modes. All of this represents a means to work around the very nature of normal modes, namely that the vibrational motions in polyatomic molecules are delocalized. Three current focus points of the local mode analysis are reported, demonstrating how the local mode analysis extracts important information hidden in vibrational spectroscopy data supporting current experiments: (i) metal−ligand bonding in heme proteins, such as myoglobin and neuroglobin; (ii) disentanglement of DNA normal modes; and (iii) hydrogen bonding in water clusters and ice. Finally, the use of the local mode analysis by other research groups is summarized. Our vision is that in the future local mode analysis will be routinely applied by the community and that this Feature Article serves as an incubator for future collaborations between experiment and theory.

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Section: Summary and Concluding Remarksmentioning

confidence: 99%

The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena

et al. 2022

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“…Both possibilities were considered in our QM/MM study of the protein reaction and compared with the reaction in the gas phase, where the cysteine residue was modeled by CH 3 –SH. 187…”

Section: Urva Applicationsmentioning

confidence: 99%

“…[171][172][173] As an example our study on a-keto-amino inhibitors 186 for the main protease of SARS-CoV-2 (SARS-CoV-2 M pro ) is presented in the following. 187 SARS-CoV-2 M pro is a cysteine protease that takes part in the viral replication process. [188][189][190] A recent crystal structure of the inhibitor bound to SARS-CoV-2 M pro191 suggests that a-ketoamide blocks the virus from replication via forming a CN bond with Cyst145 of the protease, [192][193][194] identifying the inhibitor as covalent binder.…”

Section: A-keto-amino Inhibitors For Sars-cov-2 M Promentioning

confidence: 99%