Sławomir J Grabowski – författare
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2 produkter
3 082 kr
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Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors.Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.
1 765 kr
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Inter- and intramolecular interactions that correspond to contacts between Lewis acid and Lewis base sites are considered in this monograph. Various types of interactions are described — halogen bond, pnictogen bond, hydrogen bond, etc. — and the mechanisms of these interactions as well as accompanying phenomena are presented. While we focus mainly on the σ-hole and π-hole concepts that explain the majority of such interactions, recent ideas that the interactions may be treated as the preliminary stages of chemical reactions, as well as the notion that the formation of interactions is in agreement with the Valence Shell Electron Pair Repulsion model, are also discussed.Chapters are also dedicated to different experimental and theoretical approaches that are useful to analyze Lewis acid-base interactions. The crystal structures are the main source on molecular structures and interactions. Thus, we cover conventional experimental tools such as X-ray and neutron diffraction approaches, as well as newer methods for experimental electron density. An approach applied to analyze Hirshfeld surfaces is also described. On the computational front, the Quantum Theory of Atoms in Molecules (QTAIM) method, Non-Covalent Interactions (NCI) approach, Electron Localization Function (ELF) method, Natural Bond Orbital (NBO) approach, the Energy Decomposition Analysis (EDA), the Car-Parinello molecular dynamics (CPMD), and others are included.