Titlebook: Noncovalent Forces; Steve Scheiner Book 2015 Springer International Publishing Switzerland 2015 H-Bonds Modelling.Halogen Bonds Quantum.Io

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Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane of the trimer. The changes in selected molecular properties, including the redistribution of charge densities obtained by the natural population analysis (NPA), implemented in the natural bond orbital (NBO) procedure, and an Atoms in Molecules (AIM) topological analysis, were useful in understanding these cooperative effects.

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The CH‥O H-Bond as a Determining Factor in Molecular Structureresence of positive charge on the proton donor. The implications of these principles are discussed for a number of specific biological and chemical problems, which include the catalytic mechanisms of methyltransferases and serine proteases, and the structural properties of fluoroamides.

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Noncovalent Interactions of Organic Ions with Polar Molecules in the Gas Phasecalculated binding energies and structures. The four major topics discussed are: (1) Trends in binding energies and entropy changes, (2) Ionic hydrogen bonds with organic ions, (3) Internal vs. external solvation of the organic ions, and (4) Intracluster proton transfer and deprotonation of the organic ions.

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Book 2015ticularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure..

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Hydrogen Bonds Involving Sulfur: New Insights from ab Initio Calculations and Gas Phase Laser Spectr–H· · · O, O–H· · · O, N–H· · · N and O–H· · · N H-bonds. One of the reasons being considered for this is the smaller electronegativity of S than O or N. However, recent high resolution laser spectroscopy in combination with quantum chemical calculations reveals that SCHBs can be as strong as conven

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The CH‥O H-Bond as a Determining Factor in Molecular Structurectroscopic features that signal their presence. Their influence upon a number of chemical and biological processes is discussed. Within the context of proteins, the C.H group of protein residues can engage in CH‥O HBs, as can the CH groups of a number of amino acid side chains including aromatic res

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